(3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one

C15H24O2 — CID 52951874

IUPAC(3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one
SMILESC[C@@H]1CCCC(C)(C)C2=C[C@](C)(O)C(=O)C[C@H]21
InChIInChI=1S/C15H24O2/c1-10-6-5-7-14(2,3)12-9-15(4,17)13(16)8-11(10)12/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m1/s1
InChIKeyQAPAQJXDVXZJFN-ZETOZRRWSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds

About (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one

(3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one (PubChem CID 52951874) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one.

Molecular Properties

Compound Name(3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one
PubChem CID52951874
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one
SMILESC[C@@H]1CCCC(C)(C)C2=C[C@](C)(O)C(=O)C[C@H]21
InChIInChI=1S/C15H24O2/c1-10-6-5-7-14(2,3)12-9-15(4,17)13(16)8-11(10)12/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m1/s1
InChIKeyQAPAQJXDVXZJFN-ZETOZRRWSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
(3aZ,5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
CID 73356776
Grandilobatin C
CID 24899406
3-Hydroxy-1,10-bisaboladien-9-one
CID 14633003
(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 102519765
Eutyscoparin D
CID 164614410
Eutyscoparin C
CID 164628195
Malfilanol A
CID 42631323
Verticinol A
CID 139585723
Trichobisabolin F
CID 146683370
(5R,9R,9aR)-5-hydroxy-2,2,5,9-tetramethyl-1,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-6-one
CID 162913507
(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
CID 163022781

Frequently Asked Questions

What is the IUPAC name of (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one?
The IUPAC name of (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one (CID 52951874) is (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one.
What is the SMILES notation for (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one?
The canonical SMILES for (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one is C[C@@H]1CCCC(C)(C)C2=C[C@](C)(O)C(=O)C[C@H]21.
What is the InChIKey of (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one?
The InChIKey is QAPAQJXDVXZJFN-ZETOZRRWSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-6-5-7-14(2,3)12-9-15(4,17)13(16)8-11(10)12/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m1/s1.
What are the key properties of (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one?
(3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,9aS)-3-hydroxy-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulen-2-one is sourced from PubChem (CID 52951874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).