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(alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol

PubChem CID
11241433
Structure
(alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol_small.png
(alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol_3D_Structure.png
Molecular Formula
Synonyms
  • 120710-98-7
  • SCHEMBL1160777
  • DTXSID201176569
  • (alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol
  • (I+/-R,I(3)S)-I(3),4-Dimethyl-I+/--(2-methyl-1-propen-1-yl)benzenepropanol
Molecular Weight
218.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18
Description
(alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol has been reported in Curcuma xanthorrhiza, Lychnophora ericoides, and other organisms with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3/t13-,15-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NRBFEAZFHRHFFQ-ZFWWWQNUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC=C(C=C1)[C@@H](C)C[C@H](C=C(C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H22O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
218.167065321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
218.167065321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
220
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Disease Co-Occurrences in Literature

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    (αR,γS)-γ,4-Dimethyl-α-(2-methyl-1-propen-1-yl)benzenepropanol
    https://commonchemistry.cas.org/detail?cas_rn=120710-98-7
  2. EPA DSSTox
    (αR,γS)-γ,4-Dimethyl-α-(2-methyl-1-propen-1-yl)benzenepropanol
    https://comptox.epa.gov/dashboard/DTXSID201176569
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (alphaR,gammaS)-gamma,4-Dimethyl-alpha-(2-methyl-1-propen-1-yl)benzenepropanol
    https://www.wikidata.org/wiki/Q105184308
  5. Wikidata
    (4R,6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-ol
    https://www.wikidata.org/wiki/Q105184308
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS