(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one

C27H42O2 — CID 22848181

IUPAC(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
SMILESCCCCCC[C@@H]1C[C@@H](c2ccc(C3CCC(CCCCC)CC3)cc2)OC1=O
InChIInChI=1S/C27H42O2/c1-3-5-7-9-11-25-20-26(29-27(25)28)24-18-16-23(17-19-24)22-14-12-21(13-15-22)10-8-6-4-2/h16-19,21-22,25-26H,3-15,20H2,1-2H3/t21?,22?,25-,26+/m1/s1
InChIKeyMHSBKFMBKZEIBQ-FJJJVWAOSA-N
MW398.63 g/mol
LogP8.12
Rot. Bonds11

About (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one

(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one (PubChem CID 22848181) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
PubChem CID22848181
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one
SMILESCCCCCC[C@@H]1C[C@@H](c2ccc(C3CCC(CCCCC)CC3)cc2)OC1=O
InChIInChI=1S/C27H42O2/c1-3-5-7-9-11-25-20-26(29-27(25)28)24-18-16-23(17-19-24)22-14-12-21(13-15-22)10-8-6-4-2/h16-19,21-22,25-26H,3-15,20H2,1-2H3/t21?,22?,25-,26+/m1/s1
InChIKeyMHSBKFMBKZEIBQ-FJJJVWAOSA-N
XLogP8.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-butoxyphenyl)-3-pentyloxolan-2-one
CID 19786112
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
5-[4-(4-heptylphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786199
5-[4-(4-octylphenyl)phenyl]-3-pentyloxolan-2-one
CID 19786150
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
3-pentyl-5-[4-(4-pentylphenyl)phenyl]oxolan-2-one
CID 19786116
6-(4-methylphenyl)-3-octyloxan-2-one
CID 21247555
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one?
The IUPAC name of (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one (CID 22848181) is (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one is CCCCCC[C@@H]1C[C@@H](c2ccc(C3CCC(CCCCC)CC3)cc2)OC1=O.
What is the InChIKey of (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one?
The InChIKey is MHSBKFMBKZEIBQ-FJJJVWAOSA-N. The full InChI is InChI=1S/C27H42O2/c1-3-5-7-9-11-25-20-26(29-27(25)28)24-18-16-23(17-19-24)22-14-12-21(13-15-22)10-8-6-4-2/h16-19,21-22,25-26H,3-15,20H2,1-2H3/t21?,22?,25-,26+/m1/s1.
What are the key properties of (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one?
(3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one has a molecular weight of 398.63 g/mol, XLogP of 8.12, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]oxolan-2-one is sourced from PubChem (CID 22848181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).