1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

C20H20O6 — CID 90714104

IUPAC1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESC=CC(C)(CO)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O
InChIInChI=1S/C20H20O6/c1-3-20(2,11-21)18-16(24)9-7-14(19(18)26)15(23)8-5-12-4-6-13(22)10-17(12)25/h3-10,21-22,24-26H,1,11H2,2H3
InChIKeyJUBAOMFIANGSOI-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.84
Rot. Bonds6

About 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 90714104) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID90714104
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESC=CC(C)(CO)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O
InChIInChI=1S/C20H20O6/c1-3-20(2,11-21)18-16(24)9-7-14(19(18)26)15(23)8-5-12-4-6-13(22)10-17(12)25/h3-10,21-22,24-26H,1,11H2,2H3
InChIKeyJUBAOMFIANGSOI-UHFFFAOYSA-N
XLogP2.84
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (CID 90714104) is 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is C=CC(C)(CO)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O.
What is the InChIKey of 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is JUBAOMFIANGSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-3-20(2,11-21)18-16(24)9-7-14(19(18)26)15(23)8-5-12-4-6-13(22)10-17(12)25/h3-10,21-22,24-26H,1,11H2,2H3.
What are the key properties of 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 356.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-3-(1-hydroxy-2-methylbut-3-en-2-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90714104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).