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

C27H47NO3 — CID 11873489

IUPACtrans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC(C)(C)C1
InChIInChI=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/b17-15+/t22-,23-,24+/m0/s1
InChIKeyKMQXDOWOGVSCSC-GNMKXSIFSA-N
MW433.68 g/mol
LogP6.07
Rot. Bonds13

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

trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (PubChem CID 11873489) 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-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
PubChem CID11873489
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Nametrans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCCC(C)(C)C1
InChIInChI=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/b17-15+/t22-,23-,24+/m0/s1
InChIKeyKMQXDOWOGVSCSC-GNMKXSIFSA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,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-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one (CID 11873489) is trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,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-[(E,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-[(E,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-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
The InChIKey is KMQXDOWOGVSCSC-GNMKXSIFSA-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/b17-15+/t22-,23-,24+/m0/s1.
What are the key properties of trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one?
trans-(2R,3R)-2-[7-(3,3-dimethylpiperidin-1-yl)-7-oxoheptyl]-3-[(E,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-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 11873489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).