7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate

C22H33O6- — CID 59294067

IUPAC7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
SMILESO=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H34O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,16,18-21,23-25H,1-2,6-7,10-15H2,(H,26,27)/p-1/t16-,18-,19-,20+,21-/m1/s1
InChIKeyCCIGYTQGGWYUNA-LELZANKISA-M
MW393.50 g/mol
LogP1.65
Rot. Bonds13

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate (PubChem CID 59294067) has the molecular formula C22H33O6- and a molecular weight of 393.50 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
PubChem CID59294067
Molecular FormulaC22H33O6-
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate
SMILESO=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H34O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,16,18-21,23-25H,1-2,6-7,10-15H2,(H,26,27)/p-1/t16-,18-,19-,20+,21-/m1/s1
InChIKeyCCIGYTQGGWYUNA-LELZANKISA-M
XLogP1.65
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate?
The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate (CID 59294067) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate?
The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate is O=C([O-])CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate?
The InChIKey is CCIGYTQGGWYUNA-LELZANKISA-M. The full InChI is InChI=1S/C22H34O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h3-5,8-9,16,18-21,23-25H,1-2,6-7,10-15H2,(H,26,27)/p-1/t16-,18-,19-,20+,21-/m1/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate?
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate has a molecular weight of 393.50 g/mol, XLogP of 1.65, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenoxybutyl]cyclopentyl]heptanoate is sourced from PubChem (CID 59294067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).