3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

C26H18O10 — CID 71438997

IUPAC3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
SMILESO=c1cc(O)cc(C=Cc2cc(O)c(O)cc2-c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)o1
InChIInChI=1S/C26H18O10/c27-15-9-16(35-24(33)10-15)5-3-14-8-21(30)22(31)12-18(14)25-23(32)11-17(36-26(25)34)4-1-13-2-6-19(28)20(29)7-13/h1-12,27-32H
InChIKeyFGWGTWIARJXADL-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.83
Rot. Bonds5

About 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one (PubChem CID 71438997) has the molecular formula C26H18O10 and a molecular weight of 490.42 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
PubChem CID71438997
Molecular FormulaC26H18O10
Molecular Weight490.42 g/mol
Exact Mass490.09
IUPAC Name3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
SMILESO=c1cc(O)cc(C=Cc2cc(O)c(O)cc2-c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)o1
InChIInChI=1S/C26H18O10/c27-15-9-16(35-24(33)10-15)5-3-14-8-21(30)22(31)12-18(14)25-23(32)11-17(36-26(25)34)4-1-13-2-6-19(28)20(29)7-13/h1-12,27-32H
InChIKeyFGWGTWIARJXADL-UHFFFAOYSA-N
XLogP3.83
TPSA181.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one?
The IUPAC name of 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one (CID 71438997) is 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one?
The canonical SMILES for 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one is O=c1cc(O)cc(C=Cc2cc(O)c(O)cc2-c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)o1.
What is the InChIKey of 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one?
The InChIKey is FGWGTWIARJXADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O10/c27-15-9-16(35-24(33)10-15)5-3-14-8-21(30)22(31)12-18(14)25-23(32)11-17(36-26(25)34)4-1-13-2-6-19(28)20(29)7-13/h1-12,27-32H.
What are the key properties of 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one?
3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one has a molecular weight of 490.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dihydroxy-2-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl]-6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 71438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).