5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one

C22H20O12 — CID 163103945

IUPAC5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one
SMILESO=c1c(-c2cc3c(cc2OC2OC(CO)C(O)C(O)C2O)OCO3)coc2cc(O)cc(O)c12
InChIInChI=1S/C22H20O12/c23-5-16-19(27)20(28)21(29)22(34-16)33-12-4-14-13(31-7-32-14)3-9(12)10-6-30-15-2-8(24)1-11(25)17(15)18(10)26/h1-4,6,16,19-25,27-29H,5,7H2
InChIKeyFCFBJQBJZCHUOL-UHFFFAOYSA-N
MW476.39 g/mol
LogP-0.22
Rot. Bonds4

About 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one

5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one (PubChem CID 163103945) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one
PubChem CID163103945
Molecular FormulaC22H20O12
Molecular Weight476.39 g/mol
Exact Mass476.10
IUPAC Name5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one
SMILESO=c1c(-c2cc3c(cc2OC2OC(CO)C(O)C(O)C2O)OCO3)coc2cc(O)cc(O)c12
InChIInChI=1S/C22H20O12/c23-5-16-19(27)20(28)21(29)22(34-16)33-12-4-14-13(31-7-32-14)3-9(12)10-6-30-15-2-8(24)1-11(25)17(15)18(10)26/h1-4,6,16,19-25,27-29H,5,7H2
InChIKeyFCFBJQBJZCHUOL-UHFFFAOYSA-N
XLogP-0.22
TPSA188.51 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]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

Related Compounds

5,7-dihydroxy-3-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 7897150
5,7-dihydroxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 40782074
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51521847
5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163007241
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162969270
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one;5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 158849997
3-[3,4-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
CID 10413856
3-[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-hydroxy-7-methoxychromen-4-one
CID 162902064
7-ethoxy-5-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 99975686

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one (CID 163103945) is 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one is O=c1c(-c2cc3c(cc2OC2OC(CO)C(O)C(O)C2O)OCO3)coc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one?
The InChIKey is FCFBJQBJZCHUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O12/c23-5-16-19(27)20(28)21(29)22(34-16)33-12-4-14-13(31-7-32-14)3-9(12)10-6-30-15-2-8(24)1-11(25)17(15)18(10)26/h1-4,6,16,19-25,27-29H,5,7H2.
What are the key properties of 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one?
5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one has a molecular weight of 476.39 g/mol, XLogP of -0.22, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]chromen-4-one is sourced from PubChem (CID 163103945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).