7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C23H33ClO4 — CID 91163530

IUPAC7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1CC[C@@H](O)[C@@H]1CC[C@@H](O)CCc1cccc(Cl)c1
InChIInChI=1S/C23H33ClO4/c24-19-8-5-6-17(16-19)10-12-20(25)13-14-21-18(11-15-22(21)26)7-3-1-2-4-9-23(27)28/h1,3,5-6,8,16,18,20-22,25-26H,2,4,7,9-15H2,(H,27,28)/t18-,20-,21+,22+/m0/s1
InChIKeyDEAAMJQYFUXYAE-VXSCBNMQSA-N
MW408.97 g/mol
LogP5.00
Rot. Bonds12

About 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 91163530) has the molecular formula C23H33ClO4 and a molecular weight of 408.97 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID91163530
Molecular FormulaC23H33ClO4
Molecular Weight408.97 g/mol
Exact Mass408.21
IUPAC Name7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1CC[C@@H](O)[C@@H]1CC[C@@H](O)CCc1cccc(Cl)c1
InChIInChI=1S/C23H33ClO4/c24-19-8-5-6-17(16-19)10-12-20(25)13-14-21-18(11-15-22(21)26)7-3-1-2-4-9-23(27)28/h1,3,5-6,8,16,18,20-22,25-26H,2,4,7,9-15H2,(H,27,28)/t18-,20-,21+,22+/m0/s1
InChIKeyDEAAMJQYFUXYAE-VXSCBNMQSA-N
XLogP5.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 55.00
H-Bond Donors ≤ 53
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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Related Compounds

ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 144918300
(Z)-7-[(1R,2R,3R)-3-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoic acid
CID 142078244
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
butane;ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-methoxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 143063574
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026721
(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
2-[(1R,2S,5S)-2-hydroxy-5-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]acetic acid
CID 22798080
(Z)-7-[(1S)-3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 59955345
(E)-7-[3,5-dihydroxy-2-[2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoic acid
CID 20655966

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 91163530) is 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1CC[C@@H](O)[C@@H]1CC[C@@H](O)CCc1cccc(Cl)c1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is DEAAMJQYFUXYAE-VXSCBNMQSA-N. The full InChI is InChI=1S/C23H33ClO4/c24-19-8-5-6-17(16-19)10-12-20(25)13-14-21-18(11-15-22(21)26)7-3-1-2-4-9-23(27)28/h1,3,5-6,8,16,18,20-22,25-26H,2,4,7,9-15H2,(H,27,28)/t18-,20-,21+,22+/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 408.97 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3R)-5-(3-chlorophenyl)-3-hydroxypentyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91163530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).