trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

C27H47NO3 — CID 132912845

About trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one

trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 132912845) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
• PubChem CID: 132912845
• Molecular Formula: C27H47NO3
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.36
• IUPAC Name: trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
• SMILES: CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC(C)(C)C1
• InChI: InChI=1S/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3/t22-,23-,24+/m0/s1
• InChIKey: KMQXDOWOGVSCSC-KMDXXIMOSA-N
• XLogP: 6.07
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

The IUPAC name of trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 132912845) is trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

What is the SMILES notation for trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

The canonical SMILES for trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is CCCCC[C@H](O)C=C[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC(C)(C)C1.

What is the InChIKey of trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

The InChIKey is KMQXDOWOGVSCSC-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3/t22-,23-,24+/m0/s1.

What are the key properties of trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?

trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one has a molecular weight of 433.68 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 132912845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).