(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

C21H35ClO5 — CID 143845917

IUPAC(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCOC(C)CCC[C@H](O)/C=C/C1[C@@H](C/C=C\CCCC(=O)O)C(Cl)C[C@H]1O
InChIInChI=1S/C21H35ClO5/c1-15(27-2)8-7-9-16(23)12-13-18-17(19(22)14-20(18)24)10-5-3-4-6-11-21(25)26/h3,5,12-13,15-20,23-24H,4,6-11,14H2,1-2H3,(H,25,26)/b5-3-,13-12+/t15?,16-,17+,18?,19?,20+/m0/s1
InChIKeyARNQTENKLXPLOK-IHMTWBLKSA-N
MW402.96 g/mol
LogP3.91
Rot. Bonds13

About (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 143845917) has the molecular formula C21H35ClO5 and a molecular weight of 402.96 g/mol. Its IUPAC name is (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID143845917
Molecular FormulaC21H35ClO5
Molecular Weight402.96 g/mol
Exact Mass402.22
IUPAC Name(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCOC(C)CCC[C@H](O)/C=C/C1[C@@H](C/C=C\CCCC(=O)O)C(Cl)C[C@H]1O
InChIInChI=1S/C21H35ClO5/c1-15(27-2)8-7-9-16(23)12-13-18-17(19(22)14-20(18)24)10-5-3-4-6-11-21(25)26/h3,5,12-13,15-20,23-24H,4,6-11,14H2,1-2H3,(H,25,26)/b5-3-,13-12+/t15?,16-,17+,18?,19?,20+/m0/s1
InChIKeyARNQTENKLXPLOK-IHMTWBLKSA-N
XLogP3.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 53.91
H-Bond Donors ≤ 53
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'}

Analyze (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid;fluoromethane
CID 143845902
bromomethane;(Z)-7-[(1R,3R)-5-chloro-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3-methylcyclopentyl]hept-5-enoic acid
CID 143845916
7-[(1R,2R,3R,5R)-2-[(8S)-3,8-dihydroxynon-1-enyl]-5-fluoro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91362064
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid (CID 143845917) is (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid is COC(C)CCC[C@H](O)/C=C/C1[C@@H](C/C=C\CCCC(=O)O)C(Cl)C[C@H]1O.
What is the InChIKey of (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is ARNQTENKLXPLOK-IHMTWBLKSA-N. The full InChI is InChI=1S/C21H35ClO5/c1-15(27-2)8-7-9-16(23)12-13-18-17(19(22)14-20(18)24)10-5-3-4-6-11-21(25)26/h3,5,12-13,15-20,23-24H,4,6-11,14H2,1-2H3,(H,25,26)/b5-3-,13-12+/t15?,16-,17+,18?,19?,20+/m0/s1.
What are the key properties of (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 402.96 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 143845917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).