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

C25H35ClO6 — CID 91445716

IUPAC7-[(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
SMILESCOCc1cc(CC(O)C=C[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc(OC)c1
InChIInChI=1S/C25H35ClO6/c1-31-16-18-11-17(13-20(14-18)32-2)12-19(27)9-10-22-21(23(26)15-24(22)28)7-5-3-4-6-8-25(29)30/h3,5,9-11,13-14,19,21-24,27-28H,4,6-8,12,15-16H2,1-2H3,(H,29,30)/t19?,21-,22-,23-,24-/m1/s1
InChIKeyVNKAUYOBIWSEDJ-FUSHJSRTSA-N
MW467.00 g/mol
LogP4.11
Rot. Bonds13

About 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

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 (PubChem CID 91445716) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID91445716
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Name7-[(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
SMILESCOCc1cc(CC(O)C=C[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc(OC)c1
InChIInChI=1S/C25H35ClO6/c1-31-16-18-11-17(13-20(14-18)32-2)12-19(27)9-10-22-21(23(26)15-24(22)28)7-5-3-4-6-8-25(29)30/h3,5,9-11,13-14,19,21-24,27-28H,4,6-8,12,15-16H2,1-2H3,(H,29,30)/t19?,21-,22-,23-,24-/m1/s1
InChIKeyVNKAUYOBIWSEDJ-FUSHJSRTSA-N
XLogP4.11
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 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 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)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91006256
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
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917
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,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 131880784
(E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenoxypent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042738
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-6-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 118713847
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
(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
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(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-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1cc(CC(O)C=C[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc(OC)c1.
What is the InChIKey of 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?
The InChIKey is VNKAUYOBIWSEDJ-FUSHJSRTSA-N. The full InChI is InChI=1S/C25H35ClO6/c1-31-16-18-11-17(13-20(14-18)32-2)12-19(27)9-10-22-21(23(26)15-24(22)28)7-5-3-4-6-8-25(29)30/h3,5,9-11,13-14,19,21-24,27-28H,4,6-8,12,15-16H2,1-2H3,(H,29,30)/t19?,21-,22-,23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.00 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91445716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).