[5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate

C39H34O9 — CID 164623768

IUPAC[5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate
SMILESCC(C)=CCc1c(O)ccc(C(=O)Oc2cc(/C=C/c3ccc(O)cc3O)cc(O)c2-c2cc(C)cc(-c3ccc(O)cc3O)c2)c1O
InChIInChI=1S/C39H34O9/c1-21(2)4-10-30-32(42)13-12-31(38(30)46)39(47)48-36-17-23(5-6-24-7-8-27(40)19-33(24)43)16-35(45)37(36)26-15-22(3)14-25(18-26)29-11-9-28(41)20-34(29)44/h4-9,11-20,40-46H,10H2,1-3H3/b6-5+
InChIKeyGJCIXVGYFKHBKT-AATRIKPKSA-N
MW646.69 g/mol
LogP8.17
Rot. Bonds8

About [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate

[5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate (PubChem CID 164623768) has the molecular formula C39H34O9 and a molecular weight of 646.69 g/mol. Its IUPAC name is [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Name[5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate
PubChem CID164623768
Molecular FormulaC39H34O9
Molecular Weight646.69 g/mol
Exact Mass646.22
IUPAC Name[5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate
SMILESCC(C)=CCc1c(O)ccc(C(=O)Oc2cc(/C=C/c3ccc(O)cc3O)cc(O)c2-c2cc(C)cc(-c3ccc(O)cc3O)c2)c1O
InChIInChI=1S/C39H34O9/c1-21(2)4-10-30-32(42)13-12-31(38(30)46)39(47)48-36-17-23(5-6-24-7-8-27(40)19-33(24)43)16-35(45)37(36)26-15-22(3)14-25(18-26)29-11-9-28(41)20-34(29)44/h4-9,11-20,40-46H,10H2,1-3H3/b6-5+
InChIKeyGJCIXVGYFKHBKT-AATRIKPKSA-N
XLogP8.17
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 58.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 5281600
CID 5281600
CID 98523
CID 98523
CID 5281847
CID 5281847
CID 5359485
CID 5359485
CID 68066
CID 68066
CID 5271805
CID 5271805
CID 5281671
CID 5281671
CID 99613
CID 99613
CID 95168
CID 95168
CID 5315459
CID 5315459
CID 5481958
CID 5481958
CID 177941
CID 177941

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate?
The IUPAC name of [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate (CID 164623768) is [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate is CC(C)=CCc1c(O)ccc(C(=O)Oc2cc(/C=C/c3ccc(O)cc3O)cc(O)c2-c2cc(C)cc(-c3ccc(O)cc3O)c2)c1O.
What is the InChIKey of [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate?
The InChIKey is GJCIXVGYFKHBKT-AATRIKPKSA-N. The full InChI is InChI=1S/C39H34O9/c1-21(2)4-10-30-32(42)13-12-31(38(30)46)39(47)48-36-17-23(5-6-24-7-8-27(40)19-33(24)43)16-35(45)37(36)26-15-22(3)14-25(18-26)29-11-9-28(41)20-34(29)44/h4-9,11-20,40-46H,10H2,1-3H3/b6-5+.
What are the key properties of [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate?
[5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate has a molecular weight of 646.69 g/mol, XLogP of 8.17, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[3-(2,4-dihydroxyphenyl)-5-methylphenyl]-3-hydroxyphenyl] 2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 164623768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).