1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one

C23H34O3 — CID 101432574

IUPAC1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@@H]1CCC[C@](C)(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C23H34O3/c1-3-4-5-6-7-11-16-20(24)19-15-12-17-23(2,26)21(19)22(25)18-13-9-8-10-14-18/h8-10,13-14,19,21,26H,3-7,11-12,15-17H2,1-2H3/t19-,21+,23-/m0/s1
InChIKeyPFHGKYGKBVFAND-WPYKKVEZSA-N
MW358.52 g/mol
LogP5.36
Rot. Bonds10

About 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one

1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one (PubChem CID 101432574) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one
PubChem CID101432574
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@@H]1CCC[C@](C)(O)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C23H34O3/c1-3-4-5-6-7-11-16-20(24)19-15-12-17-23(2,26)21(19)22(25)18-13-9-8-10-14-18/h8-10,13-14,19,21,26H,3-7,11-12,15-17H2,1-2H3/t19-,21+,23-/m0/s1
InChIKeyPFHGKYGKBVFAND-WPYKKVEZSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one?
The IUPAC name of 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one (CID 101432574) is 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one.
What is the SMILES notation for 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one?
The canonical SMILES for 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one is CCCCCCCCC(=O)[C@@H]1CCC[C@](C)(O)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one?
The InChIKey is PFHGKYGKBVFAND-WPYKKVEZSA-N. The full InChI is InChI=1S/C23H34O3/c1-3-4-5-6-7-11-16-20(24)19-15-12-17-23(2,26)21(19)22(25)18-13-9-8-10-14-18/h8-10,13-14,19,21,26H,3-7,11-12,15-17H2,1-2H3/t19-,21+,23-/m0/s1.
What are the key properties of 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one?
1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one has a molecular weight of 358.52 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S)-2-benzoyl-3-hydroxy-3-methylcyclohexyl]nonan-1-one is sourced from PubChem (CID 101432574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).