(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C27H32O5 — CID 10181497

IUPAC(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC(O)[C@@H]1/C=C/[C@@H](O)CCc1ccc2ccccc2c1
InChIInChI=1S/C27H32O5/c28-22(14-12-19-11-13-20-7-5-6-8-21(20)17-19)15-16-24-23(25(29)18-26(24)30)9-3-1-2-4-10-27(31)32/h1,3,5-8,11,13,15-17,22-24,26,28,30H,2,4,9-10,12,14,18H2,(H,31,32)/b3-1-,16-15+/t22-,23+,24+,26?/m0/s1
InChIKeyDIVLHKGWGUMUFX-NMKLXOIPSA-N
MW436.55 g/mol
LogP4.46
Rot. Bonds11

About (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 10181497) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID10181497
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC(O)[C@@H]1/C=C/[C@@H](O)CCc1ccc2ccccc2c1
InChIInChI=1S/C27H32O5/c28-22(14-12-19-11-13-20-7-5-6-8-21(20)17-19)15-16-24-23(25(29)18-26(24)30)9-3-1-2-4-10-27(31)32/h1,3,5-8,11,13,15-17,22-24,26,28,30H,2,4,9-10,12,14,18H2,(H,31,32)/b3-1-,16-15+/t22-,23+,24+,26?/m0/s1
InChIKeyDIVLHKGWGUMUFX-NMKLXOIPSA-N
XLogP4.46
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.46
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

prop-2-enyl 7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 66602829
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 11959403
(Z)-7-[(1R,5R)-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 143312312
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
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(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-[(1S,2R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 71195864
(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
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 9691
N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 162300927

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)CC(O)[C@@H]1/C=C/[C@@H](O)CCc1ccc2ccccc2c1.
What is the InChIKey of (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is DIVLHKGWGUMUFX-NMKLXOIPSA-N. The full InChI is InChI=1S/C27H32O5/c28-22(14-12-19-11-13-20-7-5-6-8-21(20)17-19)15-16-24-23(25(29)18-26(24)30)9-3-1-2-4-10-27(31)32/h1,3,5-8,11,13,15-17,22-24,26,28,30H,2,4,9-10,12,14,18H2,(H,31,32)/b3-1-,16-15+/t22-,23+,24+,26?/m0/s1.
What are the key properties of (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 436.55 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 10181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).