2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

C21H22O11 — CID 162869591

IUPAC2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3C2)C(O)C(O)C1O
InChIInChI=1S/C21H22O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-5,7,16,18-19,21-29H,6H2,1H3
InChIKeyLHXGZGYOGFZGII-UHFFFAOYSA-N
MW450.40 g/mol
LogP0.36
Rot. Bonds3

About 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 162869591) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID162869591
Molecular FormulaC21H22O11
Molecular Weight450.40 g/mol
Exact Mass450.12
IUPAC Name2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESCC1OC(OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3C2)C(O)C(O)C1O
InChIInChI=1S/C21H22O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-5,7,16,18-19,21-29H,6H2,1H3
InChIKeyLHXGZGYOGFZGII-UHFFFAOYSA-N
XLogP0.36
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.40
LogP ≤ 50.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol 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 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol (CID 162869591) is 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol is CC1OC(OC2=C(c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3C2)C(O)C(O)C1O.
What is the InChIKey of 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is LHXGZGYOGFZGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-5,7,16,18-19,21-29H,6H2,1H3.
What are the key properties of 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol?
2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 450.40 g/mol, XLogP of 0.36, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162869591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).