(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C20H34O6 — CID 95065586

IUPAC(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESC[C@@H](O)CCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,14-17,19,21-22,24H,3,5-13H2,1H3,(H,25,26)/b4-2-/t14-,15+,16-,17-,19-/m1/s1
InChIKeyZMWWFDMBQLWCBL-HHMSXIPASA-N
MW370.49 g/mol
LogP2.45
Rot. Bonds13

About (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 95065586) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID95065586
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESC[C@@H](O)CCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,14-17,19,21-22,24H,3,5-13H2,1H3,(H,25,26)/b4-2-/t14-,15+,16-,17-,19-/m1/s1
InChIKeyZMWWFDMBQLWCBL-HHMSXIPASA-N
XLogP2.45
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000347
(Z)-7-[(1R,2R,3R)-2-(5,5-difluoro-4-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 15200557
(Z)-7-[(1R,2R,3R)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70591020
7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
CID 90740452
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 11581143

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 95065586) is (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is C[C@@H](O)CCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is ZMWWFDMBQLWCBL-HHMSXIPASA-N. The full InChI is InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,14-17,19,21-22,24H,3,5-13H2,1H3,(H,25,26)/b4-2-/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 370.49 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoctyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 95065586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).