methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate

C27H36O5 — CID 70606675

IUPACmethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1CCC(c2ccccc2)C1
InChIInChI=1S/C27H36O5/c1-32-27(31)12-8-3-2-7-11-22-23(26(30)18-25(22)29)15-16-24(28)21-14-13-20(17-21)19-9-5-4-6-10-19/h2,4-7,9-10,15-16,20-24,26,28,30H,3,8,11-14,17-18H2,1H3/b7-2-,16-15+/t20?,21?,22-,23-,24-,26-/m1/s1
InChIKeyORAXYENHWSIGDH-KDTIRELJSA-N
MW440.58 g/mol
LogP4.34
Rot. Bonds10

About methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70606675) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID70606675
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Namemethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1CCC(c2ccccc2)C1
InChIInChI=1S/C27H36O5/c1-32-27(31)12-8-3-2-7-11-22-23(26(30)18-25(22)29)15-16-24(28)21-14-13-20(17-21)19-9-5-4-6-10-19/h2,4-7,9-10,15-16,20-24,26,28,30H,3,8,11-14,17-18H2,1H3/b7-2-,16-15+/t20?,21?,22-,23-,24-,26-/m1/s1
InChIKeyORAXYENHWSIGDH-KDTIRELJSA-N
XLogP4.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
N-(cyclopropylmethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 162300927
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 70806257
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928
(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
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
(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-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enyl acetate
CID 57022432
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 59070692
ethyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 6441673

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate (CID 70606675) is methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1CCC(c2ccccc2)C1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is ORAXYENHWSIGDH-KDTIRELJSA-N. The full InChI is InChI=1S/C27H36O5/c1-32-27(31)12-8-3-2-7-11-22-23(26(30)18-25(22)29)15-16-24(28)21-14-13-20(17-21)19-9-5-4-6-10-19/h2,4-7,9-10,15-16,20-24,26,28,30H,3,8,11-14,17-18H2,1H3/b7-2-,16-15+/t20?,21?,22-,23-,24-,26-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 440.58 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-phenylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70606675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).