(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H20O3 — CID 53248053

IUPAC(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(=O)[C@H]1[C@@H](O)CCC2=CC(=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/h7-8,12-13,17H,4-6H2,1-3H3/t8-,12-,13-,14+/m0/s1
InChIKeyBXSWBTIMCNBLSB-PWURMNTRSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds1

About (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 53248053) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID53248053
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(=O)[C@H]1[C@@H](O)CCC2=CC(=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/h7-8,12-13,17H,4-6H2,1-3H3/t8-,12-,13-,14+/m0/s1
InChIKeyBXSWBTIMCNBLSB-PWURMNTRSA-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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 53248053) is (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(=O)[C@H]1[C@@H](O)CCC2=CC(=O)C[C@H](C)[C@]21C.
What is the InChIKey of (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is BXSWBTIMCNBLSB-PWURMNTRSA-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/h7-8,12-13,17H,4-6H2,1-3H3/t8-,12-,13-,14+/m0/s1.
What are the key properties of (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-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 (4S,4aS,5R,6S)-5-acetyl-6-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 53248053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).