7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C27H34O4 — CID 67000903

IUPAC7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O)CCC1Cc2ccccc2C1
InChIInChI=1S/C27H34O4/c1-19-16-26(29)25(10-4-2-3-5-11-27(30)31)24(19)15-14-23(28)13-12-20-17-21-8-6-7-9-22(21)18-20/h2,4,6-9,14-16,20,23-25,28H,3,5,10-13,17-18H2,1H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyVSSDAOWIINQZKN-CCDWMCETSA-N
MW422.57 g/mol
LogP5.06
Rot. Bonds11

About 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 67000903) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID67000903
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O)CCC1Cc2ccccc2C1
InChIInChI=1S/C27H34O4/c1-19-16-26(29)25(10-4-2-3-5-11-27(30)31)24(19)15-14-23(28)13-12-20-17-21-8-6-7-9-22(21)18-20/h2,4,6-9,14-16,20,23-25,28H,3,5,10-13,17-18H2,1H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyVSSDAOWIINQZKN-CCDWMCETSA-N
XLogP5.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 67000496
7-[(1R,2R)-2-[6-(1-benzothiophen-2-yl)-3-hydroxyhex-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000062
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
7-[(1R,2R)-2-[(3R)-3-(1H-benzimidazol-2-yl)-3-hydroxyprop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000548
7-[(1R,2R)-2-[3-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 66999962
7-[(1R,2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67000790
(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
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 67000903) is 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CC1=CC(=O)[C@H](CC=CCCCC(=O)O)[C@H]1C=C[C@@H](O)CCC1Cc2ccccc2C1.
What is the InChIKey of 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is VSSDAOWIINQZKN-CCDWMCETSA-N. The full InChI is InChI=1S/C27H34O4/c1-19-16-26(29)25(10-4-2-3-5-11-27(30)31)24(19)15-14-23(28)13-12-20-17-21-8-6-7-9-22(21)18-20/h2,4,6-9,14-16,20,23-25,28H,3,5,10-13,17-18H2,1H3,(H,30,31)/t23-,24-,25+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 422.57 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[(3S)-5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-methyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 67000903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).