(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one

C14H20O3 — CID 11528800

IUPAC(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
SMILESCC(=O)[C@H]1C(=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C
InChIInChI=1S/C14H20O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11,13,16H,4-6H2,1-3H3/t8-,11-,13-,14+/m0/s1
InChIKeyFGCAXJRHYZZZEO-XBEUXYKBSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds1

About (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one

(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11528800) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
PubChem CID11528800
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
SMILESCC(=O)[C@H]1C(=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C
InChIInChI=1S/C14H20O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11,13,16H,4-6H2,1-3H3/t8-,11-,13-,14+/m0/s1
InChIKeyFGCAXJRHYZZZEO-XBEUXYKBSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one (CID 11528800) is (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one is CC(=O)[C@H]1C(=O)CCC2=C[C@@H](O)C[C@H](C)[C@]21C.
What is the InChIKey of (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is FGCAXJRHYZZZEO-XBEUXYKBSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11,13,16H,4-6H2,1-3H3/t8-,11-,13-,14+/m0/s1.
What are the key properties of (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one?
(1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S,8aS)-1-acetyl-6-hydroxy-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11528800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).