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

C26H34O5 — CID 67000496

IUPAC7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)CCC1Cc2ccccc2C1
InChIInChI=1S/C26H34O5/c27-21(12-11-18-15-19-7-5-6-8-20(19)16-18)13-14-23-22(24(28)17-25(23)29)9-3-1-2-4-10-26(30)31/h1,3,5-8,13-14,18,21-23,25,27,29H,2,4,9-12,15-17H2,(H,30,31)/t21?,22-,23-,25-/m1/s1
InChIKeyDRFGNEHBUTVWEP-LEDDBULKSA-N
MW426.55 g/mol
LogP3.87
Rot. Bonds11

About 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

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 (PubChem CID 67000496) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID67000496
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name7-[(1R,2R,3R)-2-[5-(2,3-dihydro-1H-inden-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)CCC1Cc2ccccc2C1
InChIInChI=1S/C26H34O5/c27-21(12-11-18-15-19-7-5-6-8-20(19)16-18)13-14-23-22(24(28)17-25(23)29)9-3-1-2-4-10-26(30)31/h1,3,5-8,13-14,18,21-23,25,27,29H,2,4,9-12,15-17H2,(H,30,31)/t21?,22-,23-,25-/m1/s1
InChIKeyDRFGNEHBUTVWEP-LEDDBULKSA-N
XLogP3.87
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.87
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

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
(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
(Z)-7-[(1R,3R)-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 46894025
(Z)-7-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
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
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 171042328
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
(Z)-7-[(1R,3R)-2-[(E,3R)-3-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 71450882
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 10181497
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=CC(O)CCC1Cc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is DRFGNEHBUTVWEP-LEDDBULKSA-N. The full InChI is InChI=1S/C26H34O5/c27-21(12-11-18-15-19-7-5-6-8-20(19)16-18)13-14-23-22(24(28)17-25(23)29)9-3-1-2-4-10-26(30)31/h1,3,5-8,13-14,18,21-23,25,27,29H,2,4,9-12,15-17H2,(H,30,31)/t21?,22-,23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 426.55 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67000496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).