(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C25H32O5 — CID 71452700

IUPAC(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1/C=C/[C@@H](O)[C@@H]1CCc2ccccc2C1
InChIInChI=1S/C25H32O5/c26-22(19-12-11-17-7-5-6-8-18(17)15-19)14-13-21-20(23(27)16-24(21)28)9-3-1-2-4-10-25(29)30/h1,3,5-8,13-14,19-22,24,26,28H,2,4,9-12,15-16H2,(H,29,30)/b3-1-,14-13+/t19-,20-,21?,22-,24-/m1/s1
InChIKeyOWNPRUAOWQJHSW-UIIAWAOGSA-N
MW412.53 g/mol
LogP3.48
Rot. Bonds9

About (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 71452700) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID71452700
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1/C=C/[C@@H](O)[C@@H]1CCc2ccccc2C1
InChIInChI=1S/C25H32O5/c26-22(19-12-11-17-7-5-6-8-18(17)15-19)14-13-21-20(23(27)16-24(21)28)9-3-1-2-4-10-25(29)30/h1,3,5-8,13-14,19-22,24,26,28H,2,4,9-12,15-16H2,(H,29,30)/b3-1-,14-13+/t19-,20-,21?,22-,24-/m1/s1
InChIKeyOWNPRUAOWQJHSW-UIIAWAOGSA-N
XLogP3.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.48
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'}

Analyze (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

17-Phenyl-omega-trinor-PGE2
CID 5283068
16-phenyl tetranor Prostaglandin E2
CID 5283067
17-Phenyl-18,19,20-trinor-pgd2
CID 6435438
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10046549
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10319627
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10409554
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10432730
methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 11955133
7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955157
(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
7-[(1R,2S,3R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 11955297
7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 11955384

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 71452700) is (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1/C=C/[C@@H](O)[C@@H]1CCc2ccccc2C1.
What is the InChIKey of (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is OWNPRUAOWQJHSW-UIIAWAOGSA-N. The full InChI is InChI=1S/C25H32O5/c26-22(19-12-11-17-7-5-6-8-18(17)15-19)14-13-21-20(23(27)16-24(21)28)9-3-1-2-4-10-25(29)30/h1,3,5-8,13-14,19-22,24,26,28H,2,4,9-12,15-16H2,(H,29,30)/b3-1-,14-13+/t19-,20-,21?,22-,24-/m1/s1.
What are the key properties of (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 412.53 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 71452700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).