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Boydene B

PubChem CID
139586032
Structure
Boydene B_small.png
Boydene B_3D_Structure.png
Molecular Formula
Synonyms
  • Boydene B
  • (2S,3S)-3-hydroxy-2-methoxy-4-methylidene-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
  • (2S,3S)-3-hydroxy-2-methoxy-4-methylidene-3-((2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl)cyclohexan-1-one
  • CHEBI:214759
Molecular Weight
280.36 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-04
  • Modify:
    2024-12-14
Description
Boydene B is a tertiary alcohol.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Boydene B.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S)-3-hydroxy-2-methoxy-4-methylidene-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H24O4/c1-10(2)6-9-13-15(4,20-13)16(18)11(3)7-8-12(17)14(16)19-5/h6,13-14,18H,3,7-9H2,1-2,4-5H3/t13-,14-,15+,16+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

PFWNRESYTOPAMA-WCVJEAGWSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CCC2=C)OC)O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C16H24O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 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
280.36 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
280.16745924 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
280.16745924 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
59.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
463
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
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 2019.06.18)

5 Literature

5.1 Consolidated References

6 Classification

6.1 ChEBI Ontology

6.2 The Natural Products Atlas Classification

6.3 LOTUS Tree

6.4 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS