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

C27H36O5 — CID 67000922

IUPAC7-[(1R,2R,5S)-2-[6-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H](O)CC(=O)[C@@H]1C=CC(O)CCCC1Cc2ccccc2C1
InChIInChI=1S/C27H36O5/c28-22(11-7-8-19-16-20-9-5-6-10-21(20)17-19)14-15-24-23(25(29)18-26(24)30)12-3-1-2-4-13-27(31)32/h1,3,5-6,9-10,14-15,19,22-25,28-29H,2,4,7-8,11-13,16-18H2,(H,31,32)/t22?,23-,24-,25+/m1/s1
InChIKeyQAZMWJRCTJEJFV-PMENIEFESA-N
MW440.58 g/mol
LogP4.26
Rot. Bonds12

About 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

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 (PubChem CID 67000922) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[6-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID67000922
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name7-[(1R,2R,5S)-2-[6-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyhex-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H](O)CC(=O)[C@@H]1C=CC(O)CCCC1Cc2ccccc2C1
InChIInChI=1S/C27H36O5/c28-22(11-7-8-19-16-20-9-5-6-10-21(20)17-19)14-15-24-23(25(29)18-26(24)30)12-3-1-2-4-13-27(31)32/h1,3,5-6,9-10,14-15,19,22-25,28-29H,2,4,7-8,11-13,16-18H2,(H,31,32)/t22?,23-,24-,25+/m1/s1
InChIKeyQAZMWJRCTJEJFV-PMENIEFESA-N
XLogP4.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.26
H-Bond Donors ≤ 53
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

(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)-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
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 52921881
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
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCC=CC[C@H]1[C@@H](O)CC(=O)[C@@H]1C=CC(O)CCCC1Cc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is QAZMWJRCTJEJFV-PMENIEFESA-N. The full InChI is InChI=1S/C27H36O5/c28-22(11-7-8-19-16-20-9-5-6-10-21(20)17-19)14-15-24-23(25(29)18-26(24)30)12-3-1-2-4-13-27(31)32/h1,3,5-6,9-10,14-15,19,22-25,28-29H,2,4,7-8,11-13,16-18H2,(H,31,32)/t22?,23-,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.58 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67000922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).