(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C39H36O9 — CID 134318829

IUPAC(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)C2C(c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(O)CC2c2ccc(O)cc2)c1O
InChIInChI=1S/C39H36O9/c1-21(2)3-13-27-33(44)17-15-29(37(27)46)39(48)35-30(23-7-11-25(41)12-8-23)19-26(42)20-31(35)36-34(45)18-14-28(38(36)47)32(43)16-6-22-4-9-24(40)10-5-22/h3-12,14-18,20,30-31,35,40-42,44-47H,13,19H2,1-2H3/b16-6+
InChIKeyLDEAMBGQGYLJAZ-OMCISZLKSA-N
MW648.71 g/mol
LogP7.54
Rot. Bonds9

About (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 134318829) has the molecular formula C39H36O9 and a molecular weight of 648.71 g/mol. Its IUPAC name is (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID134318829
Molecular FormulaC39H36O9
Molecular Weight648.71 g/mol
Exact Mass648.24
IUPAC Name(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)C2C(c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(O)CC2c2ccc(O)cc2)c1O
InChIInChI=1S/C39H36O9/c1-21(2)3-13-27-33(44)17-15-29(37(27)46)39(48)35-30(23-7-11-25(41)12-8-23)19-26(42)20-31(35)36-34(45)18-14-28(38(36)47)32(43)16-6-22-4-9-24(40)10-5-22/h3-12,14-18,20,30-31,35,40-42,44-47H,13,19H2,1-2H3/b16-6+
InChIKeyLDEAMBGQGYLJAZ-OMCISZLKSA-N
XLogP7.54
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 57.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 134318829) is (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)=CCc1c(O)ccc(C(=O)C2C(c3c(O)ccc(C(=O)/C=C/c4ccc(O)cc4)c3O)C=C(O)CC2c2ccc(O)cc2)c1O.
What is the InChIKey of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is LDEAMBGQGYLJAZ-OMCISZLKSA-N. The full InChI is InChI=1S/C39H36O9/c1-21(2)3-13-27-33(44)17-15-29(37(27)46)39(48)35-30(23-7-11-25(41)12-8-23)19-26(42)20-31(35)36-34(45)18-14-28(38(36)47)32(43)16-6-22-4-9-24(40)10-5-22/h3-12,14-18,20,30-31,35,40-42,44-47H,13,19H2,1-2H3/b16-6+.
What are the key properties of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 648.71 g/mol, XLogP of 7.54, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-hydroxy-5-(4-hydroxyphenyl)cyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134318829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).