6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one

C21H14O11 — CID 54725374

IUPAC6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESCOC1Oc2c(c(=O)oc3c(O)c(O)ccc23)C1c1c(O)c2ccc(O)c(O)c2oc1=O
InChIInChI=1S/C21H14O11/c1-29-21-10(11-13(24)6-2-4-8(22)14(25)17(6)30-19(11)27)12-16(32-21)7-3-5-9(23)15(26)18(7)31-20(12)28/h2-5,10,21-26H,1H3
InChIKeyPSBMNYINGFEYOH-UHFFFAOYSA-N
MW442.33 g/mol
LogP1.92
Rot. Bonds2

About 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one

6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one (PubChem CID 54725374) has the molecular formula C21H14O11 and a molecular weight of 442.33 g/mol. Its IUPAC name is 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one.

Molecular Properties

Compound Name6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one
PubChem CID54725374
Molecular FormulaC21H14O11
Molecular Weight442.33 g/mol
Exact Mass442.05
IUPAC Name6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESCOC1Oc2c(c(=O)oc3c(O)c(O)ccc23)C1c1c(O)c2ccc(O)c(O)c2oc1=O
InChIInChI=1S/C21H14O11/c1-29-21-10(11-13(24)6-2-4-8(22)14(25)17(6)30-19(11)27)12-16(32-21)7-3-5-9(23)15(26)18(7)31-20(12)28/h2-5,10,21-26H,1H3
InChIKeyPSBMNYINGFEYOH-UHFFFAOYSA-N
XLogP1.92
TPSA180.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-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 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
The IUPAC name of 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one (CID 54725374) is 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one.
What is the SMILES notation for 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
The canonical SMILES for 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one is COC1Oc2c(c(=O)oc3c(O)c(O)ccc23)C1c1c(O)c2ccc(O)c(O)c2oc1=O.
What is the InChIKey of 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
The InChIKey is PSBMNYINGFEYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O11/c1-29-21-10(11-13(24)6-2-4-8(22)14(25)17(6)30-19(11)27)12-16(32-21)7-3-5-9(23)15(26)18(7)31-20(12)28/h2-5,10,21-26H,1H3.
What are the key properties of 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one?
6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one has a molecular weight of 442.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-methoxy-3-(4,7,8-trihydroxy-2-oxochromen-3-yl)-2,3-dihydrofuro[3,2-c]chromen-4-one is sourced from PubChem (CID 54725374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).