1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone

C16H24O3 — CID 24854649

IUPAC1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3/t9-,12+,14-,15-,16+/m0/s1
InChIKeyULYNRVYLRQWJPH-BTQADYBMSA-N
MW264.36 g/mol
LogP2.52
Rot. Bonds2

About 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone

1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone (PubChem CID 24854649) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
PubChem CID24854649
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3/t9-,12+,14-,15-,16+/m0/s1
InChIKeyULYNRVYLRQWJPH-BTQADYBMSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone (CID 24854649) is 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone is CC(=O)[C@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)[C@H]1C(C)=O.
What is the InChIKey of 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
The InChIKey is ULYNRVYLRQWJPH-BTQADYBMSA-N. The full InChI is InChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3/t9-,12+,14-,15-,16+/m0/s1.
What are the key properties of 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone has a molecular weight of 264.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S,8S,8aS)-1-acetyl-4-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone is sourced from PubChem (CID 24854649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).