7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid

C22H38O5 — CID 91336483

IUPAC7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid
SMILESCC=C1C[C@@H](O)[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O5/c1-3-17-15-21(25)20(14-13-18(24)10-8-9-16(2)23)19(17)11-6-4-5-7-12-22(26)27/h3,13-14,16,18-21,23-25H,4-12,15H2,1-2H3,(H,26,27)/t16-,18+,19+,20-,21-/m1/s1
InChIKeyQMCBHANJHADWQI-OBJCFNGXSA-N
MW382.54 g/mol
LogP3.82
Rot. Bonds13

About 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 91336483) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid
PubChem CID91336483
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid
SMILESCC=C1C[C@@H](O)[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C22H38O5/c1-3-17-15-21(25)20(14-13-18(24)10-8-9-16(2)23)19(17)11-6-4-5-7-12-22(26)27/h3,13-14,16,18-21,23-25H,4-12,15H2,1-2H3,(H,26,27)/t16-,18+,19+,20-,21-/m1/s1
InChIKeyQMCBHANJHADWQI-OBJCFNGXSA-N
XLogP3.82
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
7-[(1R,2R,3R,5R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-(trifluoromethyl)cyclopentyl]heptanoic acid
CID 70987399
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
7-[(1S,2R)-2-[(Z,3R,7S)-3,7-dihydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 162850017

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid (CID 91336483) is 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid is CC=C1C[C@@H](O)[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is QMCBHANJHADWQI-OBJCFNGXSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-17-15-21(25)20(14-13-18(24)10-8-9-16(2)23)19(17)11-6-4-5-7-12-22(26)27/h3,13-14,16,18-21,23-25H,4-12,15H2,1-2H3,(H,26,27)/t16-,18+,19+,20-,21-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 382.54 g/mol, XLogP of 3.82, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-ethylidene-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 91336483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).