(3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one

C15H24O2 — CID 170989784

IUPAC(3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one
SMILESCC1=CC[C@]2(C)C[C@H](O)C(C)(C)C(=O)[C@H]2CC1
InChIInChI=1S/C15H24O2/c1-10-5-6-11-13(17)14(2,3)12(16)9-15(11,4)8-7-10/h7,11-12,16H,5-6,8-9H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyHQZLDVUXBYKLHL-TYNCELHUSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds

About (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one

(3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one (PubChem CID 170989784) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one.

Molecular Properties

Compound Name(3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one
PubChem CID170989784
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one
SMILESCC1=CC[C@]2(C)C[C@H](O)C(C)(C)C(=O)[C@H]2CC1
InChIInChI=1S/C15H24O2/c1-10-5-6-11-13(17)14(2,3)12(16)9-15(11,4)8-7-10/h7,11-12,16H,5-6,8-9H2,1-4H3/t11-,12+,15-/m1/s1
InChIKeyHQZLDVUXBYKLHL-TYNCELHUSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one?
The IUPAC name of (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one (CID 170989784) is (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one.
What is the SMILES notation for (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one?
The canonical SMILES for (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one is CC1=CC[C@]2(C)C[C@H](O)C(C)(C)C(=O)[C@H]2CC1.
What is the InChIKey of (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one?
The InChIKey is HQZLDVUXBYKLHL-TYNCELHUSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-5-6-11-13(17)14(2,3)12(16)9-15(11,4)8-7-10/h7,11-12,16H,5-6,8-9H2,1-4H3/t11-,12+,15-/m1/s1.
What are the key properties of (3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one?
(3S,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-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,4aR,9aS)-3-hydroxy-2,2,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulen-1-one is sourced from PubChem (CID 170989784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).