4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

C23H18O11 — CID 171782304

IUPAC4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESO=c1oc2c(O)c(O)ccc2c(O)c1C(c1c(O)c2ccc(O)c(O)c2oc1=O)C1CCOC1
InChIInChI=1S/C23H18O11/c24-11-3-1-9-16(26)14(22(30)33-20(9)18(11)28)13(8-5-6-32-7-8)15-17(27)10-2-4-12(25)19(29)21(10)34-23(15)31/h1-4,8,13,24-29H,5-7H2
InChIKeySGHYNOZZLRQPFT-UHFFFAOYSA-N
MW470.39 g/mol
LogP2.30
Rot. Bonds3

About 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one (PubChem CID 171782304) has the molecular formula C23H18O11 and a molecular weight of 470.39 g/mol. Its IUPAC name is 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
PubChem CID171782304
Molecular FormulaC23H18O11
Molecular Weight470.39 g/mol
Exact Mass470.08
IUPAC Name4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESO=c1oc2c(O)c(O)ccc2c(O)c1C(c1c(O)c2ccc(O)c(O)c2oc1=O)C1CCOC1
InChIInChI=1S/C23H18O11/c24-11-3-1-9-16(26)14(22(30)33-20(9)18(11)28)13(8-5-6-32-7-8)15-17(27)10-2-4-12(25)19(29)21(10)34-23(15)31/h1-4,8,13,24-29H,5-7H2
InChIKeySGHYNOZZLRQPFT-UHFFFAOYSA-N
XLogP2.30
TPSA191.03 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.39
LogP ≤ 52.30
H-Bond Donors ≤ 56
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 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-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 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The IUPAC name of 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one (CID 171782304) is 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.
What is the SMILES notation for 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The canonical SMILES for 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one is O=c1oc2c(O)c(O)ccc2c(O)c1C(c1c(O)c2ccc(O)c(O)c2oc1=O)C1CCOC1.
What is the InChIKey of 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The InChIKey is SGHYNOZZLRQPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O11/c24-11-3-1-9-16(26)14(22(30)33-20(9)18(11)28)13(8-5-6-32-7-8)15-17(27)10-2-4-12(25)19(29)21(10)34-23(15)31/h1-4,8,13,24-29H,5-7H2.
What are the key properties of 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one has a molecular weight of 470.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trihydroxy-3-[oxolan-3-yl-(4,7,8-trihydroxy-2-oxochromen-3-yl)methyl]chromen-2-one is sourced from PubChem (CID 171782304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).