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

C25H34O5 — CID 10409554

IUPAC(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H34O5/c1-25(2)23(29)20(12-8-3-4-9-13-22(27)28)21(24(25)30)17-16-19(26)15-14-18-10-6-5-7-11-18/h3,5-8,10-11,16-17,19-21,24,26,30H,4,9,12-15H2,1-2H3,(H,27,28)/b8-3-,17-16+/t19?,20-,21-,24+/m1/s1
InChIKeyXBDPKIKSINIXBV-WWYBHACOSA-N
MW414.54 g/mol
LogP3.94
Rot. Bonds11

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

(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid (PubChem CID 10409554) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
PubChem CID10409554
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
SMILESCC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2ccccc2)[C@@H]1O
InChIInChI=1S/C25H34O5/c1-25(2)23(29)20(12-8-3-4-9-13-22(27)28)21(24(25)30)17-16-19(26)15-14-18-10-6-5-7-11-18/h3,5-8,10-11,16-17,19-21,24,26,30H,4,9,12-15H2,1-2H3,(H,27,28)/b8-3-,17-16+/t19?,20-,21-,24+/m1/s1
InChIKeyXBDPKIKSINIXBV-WWYBHACOSA-N
XLogP3.94
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.94
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,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

Bimatoprost Acid
CID 5283081
17-Phenyl-omega-trinor-PGE2
CID 5283068
17-phenyl-trinor-PGF2alpha isopropyl ester
CID 5283107
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 44334274
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5311235
AH 13205
CID 5310998
4-(2-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1-propyl-cyclobutyl)-but-1-enyl]-5-oxo-cyclopentyl}-ethyl)-benzoic acid
CID 44303889
7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 132836
(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 59465571
16-phenyl tetranor Prostaglandin E2
CID 5283067
17-Phenyl-18,19,20-trinor-pgd2
CID 6435438
(R-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-7-phenyl-hept-1-enyl)-cyclopentyl]-hept-5-enoic acid
CID 44322613

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is CC1(C)C(=O)[C@H](C/C=C\CCCC(=O)O)[C@@H](/C=C/C(O)CCc2ccccc2)[C@@H]1O.
What is the InChIKey of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is XBDPKIKSINIXBV-WWYBHACOSA-N. The full InChI is InChI=1S/C25H34O5/c1-25(2)23(29)20(12-8-3-4-9-13-22(27)28)21(24(25)30)17-16-19(26)15-14-18-10-6-5-7-11-18/h3,5-8,10-11,16-17,19-21,24,26,30H,4,9,12-15H2,1-2H3,(H,27,28)/b8-3-,17-16+/t19?,20-,21-,24+/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 414.54 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 10409554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).