methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate

C30H36O3 — CID 67796133

IUPACmethyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CCC(c2ccccc2)[C@H]1/C=C/C(O)C(C)c1ccccc1
InChIInChI=1S/C30H36O3/c1-23(24-13-8-5-9-14-24)29(31)22-21-28-26(17-7-3-4-12-18-30(32)33-2)19-20-27(28)25-15-10-6-11-16-25/h3,5-11,13-16,19,21-23,27-29,31H,4,12,17-18,20H2,1-2H3/b7-3-,22-21+/t23?,27?,28-,29?/m0/s1
InChIKeyHITRMXLXCIEQJP-LAUXBEPISA-N
MW444.62 g/mol
LogP6.73
Rot. Bonds11

About methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate

methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate (PubChem CID 67796133) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
PubChem CID67796133
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Namemethyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CCC(c2ccccc2)[C@H]1/C=C/C(O)C(C)c1ccccc1
InChIInChI=1S/C30H36O3/c1-23(24-13-8-5-9-14-24)29(31)22-21-28-26(17-7-3-4-12-18-30(32)33-2)19-20-27(28)25-15-10-6-11-16-25/h3,5-11,13-16,19,21-23,27-29,31H,4,12,17-18,20H2,1-2H3/b7-3-,22-21+/t23?,27?,28-,29?/m0/s1
InChIKeyHITRMXLXCIEQJP-LAUXBEPISA-N
XLogP6.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(5R)-5-[(E)-3-oxo-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate
CID 67796858
methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3R)-3-hydroxy-4-phenylpent-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857529
(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
CID 10809298
7-[(3R,4S)-4-(3-hydroxy-4-phenylpent-1-enyl)thiolan-3-yl]hept-5-enoic acid
CID 57320198
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[hydroxy(phenyl)methyl]phenyl]cyclopentyl]hept-5-enoate
CID 68864835
(Z)-7-[(3R,4S)-4-[(E)-3-hydroxy-4-phenylpent-1-enyl]oxolan-3-yl]hept-5-enoic acid
CID 70490173
methyl 7-[(4R,5R)-4-hydroxy-5-(3-hydroxy-3-methyloct-1-enyl)cyclopenten-1-yl]hept-5-enoate
CID 70484272
methyl (Z)-7-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopenten-1-yl]hept-5-enoate
CID 67796297
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
methyl 8-phenyloct-5-enoate
CID 54063432
(Z)-N-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylpent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-N-methoxyhept-5-enamide
CID 88676682
methyl (Z)-7-[(5S)-5-(bromomethyl)cyclopenten-1-yl]hept-5-enoate
CID 67797243

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate (CID 67796133) is methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate is COC(=O)CCC/C=C\CC1=CCC(c2ccccc2)[C@H]1/C=C/C(O)C(C)c1ccccc1.
What is the InChIKey of methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
The InChIKey is HITRMXLXCIEQJP-LAUXBEPISA-N. The full InChI is InChI=1S/C30H36O3/c1-23(24-13-8-5-9-14-24)29(31)22-21-28-26(17-7-3-4-12-18-30(32)33-2)19-20-27(28)25-15-10-6-11-16-25/h3,5-11,13-16,19,21-23,27-29,31H,4,12,17-18,20H2,1-2H3/b7-3-,22-21+/t23?,27?,28-,29?/m0/s1.
What are the key properties of methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate?
methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate has a molecular weight of 444.62 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(5R)-5-[(E)-3-hydroxy-4-phenylpent-1-enyl]-4-phenylcyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 67796133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).