7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one

C26H28O13 — CID 163121762

IUPAC7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one
SMILESCOC1C(O)C(O)OC(Oc2ccc(-c3coc4cc(OC5CC(O)C(O)CO5)cc(O)c4c3=O)cc2)C1O
InChIInChI=1S/C26H28O13/c1-34-24-22(31)25(33)39-26(23(24)32)38-12-4-2-11(3-5-12)14-9-35-18-7-13(6-16(28)20(18)21(14)30)37-19-8-15(27)17(29)10-36-19/h2-7,9,15,17,19,22-29,31-33H,8,10H2,1H3
InChIKeyBTVFUPJGWIIQSP-UHFFFAOYSA-N
MW548.50 g/mol
LogP-0.20
Rot. Bonds6

About 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one

7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one (PubChem CID 163121762) has the molecular formula C26H28O13 and a molecular weight of 548.50 g/mol. Its IUPAC name is 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one
PubChem CID163121762
Molecular FormulaC26H28O13
Molecular Weight548.50 g/mol
Exact Mass548.15
IUPAC Name7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one
SMILESCOC1C(O)C(O)OC(Oc2ccc(-c3coc4cc(OC5CC(O)C(O)CO5)cc(O)c4c3=O)cc2)C1O
InChIInChI=1S/C26H28O13/c1-34-24-22(31)25(33)39-26(23(24)32)38-12-4-2-11(3-5-12)14-9-35-18-7-13(6-16(28)20(18)21(14)30)37-19-8-15(27)17(29)10-36-19/h2-7,9,15,17,19,22-29,31-33H,8,10H2,1H3
InChIKeyBTVFUPJGWIIQSP-UHFFFAOYSA-N
XLogP-0.20
TPSA197.74 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]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

3-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 132526855
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
3-[4-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163189377
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-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
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
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylate
CID 171380612
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
5,7-dihydroxy-3-[4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 7897150
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one?
The IUPAC name of 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one (CID 163121762) is 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one.
What is the SMILES notation for 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one?
The canonical SMILES for 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one is COC1C(O)C(O)OC(Oc2ccc(-c3coc4cc(OC5CC(O)C(O)CO5)cc(O)c4c3=O)cc2)C1O.
What is the InChIKey of 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one?
The InChIKey is BTVFUPJGWIIQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O13/c1-34-24-22(31)25(33)39-26(23(24)32)38-12-4-2-11(3-5-12)14-9-35-18-7-13(6-16(28)20(18)21(14)30)37-19-8-15(27)17(29)10-36-19/h2-7,9,15,17,19,22-29,31-33H,8,10H2,1H3.
What are the key properties of 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one?
7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one has a molecular weight of 548.50 g/mol, XLogP of -0.20, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-dihydroxyoxan-2-yl)oxy-5-hydroxy-3-[4-(3,5,6-trihydroxy-4-methoxyoxan-2-yl)oxyphenyl]chromen-4-one is sourced from PubChem (CID 163121762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).