(1S,6R)-3,3,7,7-tetramethyl-4-oxabicyclo[4.1.0]heptan-5-one
PubChem CID
2724747
Structure
Molecular Formula
Synonyms
- 14087-70-8
- Chrysantellin B
- (1R)-Chrysanthemolactone
- (1S,6R)-3,3,7,7-tetramethyl-4-oxabicyclo[4.1.0]heptan-5-one
- (1R,6S)-4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
Molecular Weight
168.23 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-19
- Modify:2025-01-11
Chemical Structure Depiction
(1R,6S)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C10H16O2/c1-9(2)5-6-7(8(11)12-9)10(6,3)4/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
XAKBEOUVVTWXNF-BQBZGAKWSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1(C[C@H]2[C@H](C2(C)C)C(=O)O1)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C10H16O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)
74411-65-7
14087-70-8
- 14087-70-8
- Chrysantellin B
- (1R)-Chrysanthemolactone
- (1S,6R)-3,3,7,7-tetramethyl-4-oxabicyclo[4.1.0]heptan-5-one
- (1R,6S)-4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
- EINECS 277-862-1
- Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-16,23-dihydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1.3)-O-beta-D-xylopyranosyl-(1.4)-O-6-deoxy-alpha-l-mannopyranosyl-(1.2)-beta-D-xylopyranosyl ester, (3beta,4alpha,16alpha)-
- DTXSID50930929
- AKOS040760965
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
168.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
168.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
168.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
240
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-onehttps://comptox.epa.gov/dashboard/DTXSID50930929
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-onehttps://www.wikidata.org/wiki/Q82906406
- PubChem
CONTENTS