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

C40H38O9 — CID 118886995

IUPAC(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)C2C(c3cc(C(=O)/C=C/c4ccc(O)cc4O)ccc3O)C=C(C)CC2c2ccc(O)cc2O)c1O
InChIInChI=1S/C40H38O9/c1-21(2)4-10-28-34(44)15-12-29(39(28)48)40(49)38-31(27-11-9-26(42)20-37(27)47)16-22(3)17-32(38)30-18-24(7-14-35(30)45)33(43)13-6-23-5-8-25(41)19-36(23)46/h4-9,11-15,17-20,31-32,38,41-42,44-48H,10,16H2,1-3H3/b13-6+
InChIKeyKFEFQNRDYDAMLX-AWNIVKPZSA-N
MW662.74 g/mol
LogP7.75
Rot. Bonds9

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

(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 118886995) has the molecular formula C40H38O9 and a molecular weight of 662.74 g/mol. Its IUPAC name is (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID118886995
Molecular FormulaC40H38O9
Molecular Weight662.74 g/mol
Exact Mass662.25
IUPAC Name(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESCC(C)=CCc1c(O)ccc(C(=O)C2C(c3cc(C(=O)/C=C/c4ccc(O)cc4O)ccc3O)C=C(C)CC2c2ccc(O)cc2O)c1O
InChIInChI=1S/C40H38O9/c1-21(2)4-10-28-34(44)15-12-29(39(28)48)40(49)38-31(27-11-9-26(42)20-37(27)47)16-22(3)17-32(38)30-18-24(7-14-35(30)45)33(43)13-6-23-5-8-25(41)19-36(23)46/h4-9,11-15,17-20,31-32,38,41-42,44-48H,10,16H2,1-3H3/b13-6+
InChIKeyKFEFQNRDYDAMLX-AWNIVKPZSA-N
XLogP7.75
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 57.75
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]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)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]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (CID 118886995) is (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is CC(C)=CCc1c(O)ccc(C(=O)C2C(c3cc(C(=O)/C=C/c4ccc(O)cc4O)ccc3O)C=C(C)CC2c2ccc(O)cc2O)c1O.
What is the InChIKey of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is KFEFQNRDYDAMLX-AWNIVKPZSA-N. The full InChI is InChI=1S/C40H38O9/c1-21(2)4-10-28-34(44)15-12-29(39(28)48)40(49)38-31(27-11-9-26(42)20-37(27)47)16-22(3)17-32(38)30-18-24(7-14-35(30)45)33(43)13-6-23-5-8-25(41)19-36(23)46/h4-9,11-15,17-20,31-32,38,41-42,44-48H,10,16H2,1-3H3/b13-6+.
What are the key properties of (E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 662.74 g/mol, XLogP of 7.75, 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]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118886995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).