(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid

C21H26O5 — CID 11955276

IUPAC(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2O
InChIInChI=1S/C21H26O5/c22-17-10-8-13-11-14(7-9-15(13)17)21-16(18(23)12-19(21)24)5-3-1-2-4-6-20(25)26/h1,3,7,9,11,16-17,19,21-22,24H,2,4-6,8,10,12H2,(H,25,26)/b3-1-/t16-,17?,19+,21+/m0/s1
InChIKeyKARPJTLGVFQYJV-MMJXDPMESA-N
MW358.43 g/mol
LogP2.90
Rot. Bonds7

About (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 11955276) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID11955276
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2O
InChIInChI=1S/C21H26O5/c22-17-10-8-13-11-14(7-9-15(13)17)21-16(18(23)12-19(21)24)5-3-1-2-4-6-20(25)26/h1,3,7,9,11,16-17,19,21-22,24H,2,4-6,8,10,12H2,(H,25,26)/b3-1-/t16-,17?,19+,21+/m0/s1
InChIKeyKARPJTLGVFQYJV-MMJXDPMESA-N
XLogP2.90
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.90
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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Launch Full Analysis

Related Compounds

methyl 7-[3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]heptanoate
CID 23549474
methyl (Z)-7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(1-oxo-2,3-dihydroinden-5-yl)cyclopentyl]hept-5-enoate
CID 11955337
7-[(2R)-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-4-oxoazetidin-1-yl]heptanoic acid
CID 11963068
7-[(1R,5S)-2-chloro-5-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]cyclopentyl]hept-5-enoic acid
CID 90744982
7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoic acid
CID 67527571
(E)-7-[(1R,3R)-3-hydroxy-5-oxo-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10177191
7-[(1R,2R)-2-(7-methylocta-1,6-dienyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 57217500
(Z)-7-[(1R,2R,3R)-2-[(E,3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 59075812
(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)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid (CID 11955276) is (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2O.
What is the InChIKey of (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is KARPJTLGVFQYJV-MMJXDPMESA-N. The full InChI is InChI=1S/C21H26O5/c22-17-10-8-13-11-14(7-9-15(13)17)21-16(18(23)12-19(21)24)5-3-1-2-4-6-20(25)26/h1,3,7,9,11,16-17,19,21-22,24H,2,4-6,8,10,12H2,(H,25,26)/b3-1-/t16-,17?,19+,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 358.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R)-3-hydroxy-2-(1-hydroxy-2,3-dihydro-1H-inden-5-yl)-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 11955276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).