cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one

C25H38O3 — CID 59668228

About cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one

cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one (PubChem CID 59668228) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one.

Molecular Properties

• Compound Name: cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
• PubChem CID: 59668228
• Molecular Formula: C25H38O3
• Molecular Weight: 386.58 g/mol
• Exact Mass: 386.28
• IUPAC Name: cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one
• SMILES: CCCCC[C@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(C)=O)cc1
• InChI: InChI=1S/C25H38O3/c1-3-4-7-12-24(27)21-15-13-20(14-16-21)22-17-18-25(28)23(22)11-9-6-5-8-10-19(2)26/h13-16,22-24,27H,3-12,17-18H2,1-2H3/t22-,23-,24+/m1/s1
• InChIKey: HOSRVPPTNJJDEY-SMIHKQSGSA-N
• XLogP: 6.29
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one?

The IUPAC name of cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one (CID 59668228) is cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one.

What is the SMILES notation for cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one?

The canonical SMILES for cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one is CCCCC[C@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(C)=O)cc1.

What is the InChIKey of cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one?

The InChIKey is HOSRVPPTNJJDEY-SMIHKQSGSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-7-12-24(27)21-15-13-20(14-16-21)22-17-18-25(28)23(22)11-9-6-5-8-10-19(2)26/h13-16,22-24,27H,3-12,17-18H2,1-2H3/t22-,23-,24+/m1/s1.

What are the key properties of cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one?

cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one has a molecular weight of 386.58 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2-(7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 59668228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).