[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate

C39H54O6 — CID 59899187

IUPAC[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate
SMILESCCCCCC(O)CC[C@H]1C(O)CC(O)C1CC=C=CCCCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(O)cc2)cc1
InChIInChI=1S/C39H54O6/c1-4-7-11-14-30(40)23-26-36-35(37(42)27-38(36)43)15-12-9-8-10-13-16-39(44)45-32-24-19-29(20-25-32)34(6-3)33(5-2)28-17-21-31(41)22-18-28/h8,12,17-22,24-25,30,35-38,40-43H,4-7,10-11,13-16,23,26-27H2,1-3H3/b34-33+/t9?,30?,35?,36-,37?,38?/m1/s1
InChIKeyPUQAECGJYCMZAF-FDJXLRFPSA-N
MW618.86 g/mol
LogP8.38
Rot. Bonds18

About [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate

[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate (PubChem CID 59899187) has the molecular formula C39H54O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate.

Molecular Properties

Compound Name[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate
PubChem CID59899187
Molecular FormulaC39H54O6
Molecular Weight618.86 g/mol
Exact Mass618.39
IUPAC Name[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate
SMILESCCCCCC(O)CC[C@H]1C(O)CC(O)C1CC=C=CCCCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(O)cc2)cc1
InChIInChI=1S/C39H54O6/c1-4-7-11-14-30(40)23-26-36-35(37(42)27-38(36)43)15-12-9-8-10-13-16-39(44)45-32-24-19-29(20-25-32)34(6-3)33(5-2)28-17-21-31(41)22-18-28/h8,12,17-22,24-25,30,35-38,40-43H,4-7,10-11,13-16,23,26-27H2,1-3H3/b34-33+/t9?,30?,35?,36-,37?,38?/m1/s1
InChIKeyPUQAECGJYCMZAF-FDJXLRFPSA-N
XLogP8.38
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate with MolForge

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Related Compounds

2-[(1S,2S,3S,5R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]acetaldehyde
CID 22822598
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
[3,5-di(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634037
[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 70669084
(2S)-2-amino-5-[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]-5-oxopentanoic acid
CID 54187133
methyl (Z)-7-[1-hydroxy-3-(3-hydroxyoctyl)-2,3-dihydro-1H-inden-2-yl]hept-5-enoate
CID 70621342
[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634036
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
[3-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669103
methyl (E)-7-[4-hydroxy-5-(3-hydroxyoctyl)-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 20771051

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate?
The IUPAC name of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate (CID 59899187) is [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate.
What is the SMILES notation for [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate?
The canonical SMILES for [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate is CCCCCC(O)CC[C@H]1C(O)CC(O)C1CC=C=CCCCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate?
The InChIKey is PUQAECGJYCMZAF-FDJXLRFPSA-N. The full InChI is InChI=1S/C39H54O6/c1-4-7-11-14-30(40)23-26-36-35(37(42)27-38(36)43)15-12-9-8-10-13-16-39(44)45-32-24-19-29(20-25-32)34(6-3)33(5-2)28-17-21-31(41)22-18-28/h8,12,17-22,24-25,30,35-38,40-43H,4-7,10-11,13-16,23,26-27H2,1-3H3/b34-33+/t9?,30?,35?,36-,37?,38?/m1/s1.
What are the key properties of [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate?
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate has a molecular weight of 618.86 g/mol, XLogP of 8.38, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 8-[(2R)-3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]octa-5,6-dienoate is sourced from PubChem (CID 59899187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).