7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid

C23H31ClO5 — CID 91099973

IUPAC7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1cc(C[C@@H](O)C=C[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIInChI=1S/C23H31ClO5/c1-15-12-16(8-11-21(15)26)13-17(25)9-10-19-18(20(24)14-22(19)27)6-4-2-3-5-7-23(28)29/h2,4,8-12,17-20,22,25-27H,3,5-7,13-14H2,1H3,(H,28,29)/t17-,18+,19+,20+,22+/m0/s1
InChIKeyRVZYLDOSYAWBKP-SXEONFLVSA-N
MW422.95 g/mol
LogP3.97
Rot. Bonds10

About 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 91099973) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID91099973
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1cc(C[C@@H](O)C=C[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIInChI=1S/C23H31ClO5/c1-15-12-16(8-11-21(15)26)13-17(25)9-10-19-18(20(24)14-22(19)27)6-4-2-3-5-7-23(28)29/h2,4,8-12,17-20,22,25-27H,3,5-7,13-14H2,1H3,(H,28,29)/t17-,18+,19+,20+,22+/m0/s1
InChIKeyRVZYLDOSYAWBKP-SXEONFLVSA-N
XLogP3.97
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91445716
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10046692
(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[2-(4-chloro-3,5-dimethylphenyl)ethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 89075986
(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
(E)-7-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-(5-methylthiophen-3-yl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 20698854
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoic acid;methanesulfonamide
CID 67859583
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid (CID 91099973) is 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid is Cc1cc(C[C@@H](O)C=C[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O.
What is the InChIKey of 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is RVZYLDOSYAWBKP-SXEONFLVSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-15-12-16(8-11-21(15)26)13-17(25)9-10-19-18(20(24)14-22(19)27)6-4-2-3-5-7-23(28)29/h2,4,8-12,17-20,22,25-27H,3,5-7,13-14H2,1H3,(H,28,29)/t17-,18+,19+,20+,22+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 422.95 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91099973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).