(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C20H32O6 — CID 52921881

IUPAC(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCCO
InChIInChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-18,21-23H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-/m0/s1
InChIKeyNHVNZXCFDPPHDO-UYFMDZAVSA-N
MW368.47 g/mol
LogP2.22
Rot. Bonds13

About (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 52921881) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID52921881
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCCO
InChIInChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-18,21-23H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-/m0/s1
InChIKeyNHVNZXCFDPPHDO-UYFMDZAVSA-N
XLogP2.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.22
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

7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561
7-[(1R,2R,5S)-2-[6-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 67000922
(E)-N-(2-hydroxyethyl)-7-[(2R)-5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 171042335
(E)-7-[2-[(E)-3,8-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 154825399
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 52921881) is (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCCO.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is NHVNZXCFDPPHDO-UYFMDZAVSA-N. The full InChI is InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-18,21-23H,2-4,6-10,13-14H2,(H,25,26)/b5-1-,12-11+/t15-,16+,17+,18-/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 368.47 g/mol, XLogP of 2.22, 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,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 52921881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).