7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C25H34O7 — CID 91006256

IUPAC7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCOCc1cc(CC(O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)cc(OC)c1
InChIInChI=1S/C25H34O7/c1-31-16-18-11-17(13-20(14-18)32-2)12-19(26)9-10-22-21(23(27)15-24(22)28)7-5-3-4-6-8-25(29)30/h3,5,9-11,13-14,19,21-22,24,26,28H,4,6-8,12,15-16H2,1-2H3,(H,29,30)/t19?,21-,22-,24-/m1/s1
InChIKeyQIXGSTNHOZHIGX-TWCSLKCUSA-N
MW446.54 g/mol
LogP3.07
Rot. Bonds13

About 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 91006256) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID91006256
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCOCc1cc(CC(O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)cc(OC)c1
InChIInChI=1S/C25H34O7/c1-31-16-18-11-17(13-20(14-18)32-2)12-19(26)9-10-22-21(23(27)15-24(22)28)7-5-3-4-6-8-25(29)30/h3,5,9-11,13-14,19,21-22,24,26,28H,4,6-8,12,15-16H2,1-2H3,(H,29,30)/t19?,21-,22-,24-/m1/s1
InChIKeyQIXGSTNHOZHIGX-TWCSLKCUSA-N
XLogP3.07
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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
7-[(1R,2R)-2-[4-[3-(ethoxymethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 90926067
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-(propoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91170649
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(Z)-8-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]oct-6-enoic acid
CID 171116186
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 172878425
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022205
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is COCc1cc(CC(O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC=CCCCC(=O)O)cc(OC)c1.
What is the InChIKey of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is QIXGSTNHOZHIGX-TWCSLKCUSA-N. The full InChI is InChI=1S/C25H34O7/c1-31-16-18-11-17(13-20(14-18)32-2)12-19(26)9-10-22-21(23(27)15-24(22)28)7-5-3-4-6-8-25(29)30/h3,5,9-11,13-14,19,21-22,24,26,28H,4,6-8,12,15-16H2,1-2H3,(H,29,30)/t19?,21-,22-,24-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 446.54 g/mol, XLogP of 3.07, 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)-3-hydroxy-2-[3-hydroxy-4-[3-methoxy-5-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91006256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).