8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C42H38O20 — CID 162976465

IUPAC8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-18-4-1-15(2-5-18)26-12-24(50)33-22(48)10-21(47)31(40(33)59-26)19-7-16(27-11-23(49)32-20(46)8-17(45)9-28(32)58-27)3-6-25(19)60-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2
InChIKeyPJMNXYRUOQYCLT-UHFFFAOYSA-N
MW862.75 g/mol
LogP0.08
Rot. Bonds9

About 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 162976465) has the molecular formula C42H38O20 and a molecular weight of 862.75 g/mol. Its IUPAC name is 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID162976465
Molecular FormulaC42H38O20
Molecular Weight862.75 g/mol
Exact Mass862.20
IUPAC Name8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESO=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIInChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-18-4-1-15(2-5-18)26-12-24(50)33-22(48)10-21(47)31(40(33)59-26)19-7-16(27-11-23(49)32-20(46)8-17(45)9-28(32)58-27)3-6-25(19)60-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2
InChIKeyPJMNXYRUOQYCLT-UHFFFAOYSA-N
XLogP0.08
TPSA340.10 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.75
LogP ≤ 50.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

5,7-dihydroxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 13377095
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
5,7-dihydroxy-3-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one
CID 101140882
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 102316694
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162914135
5,7-dihydroxy-2-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162910548
7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 102145048
7-[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 162899653

Frequently Asked Questions

What is the IUPAC name of 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 162976465) is 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)oc34)c2)oc2cc(O)cc(O)c12.
What is the InChIKey of 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is PJMNXYRUOQYCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O20/c43-13-29-34(51)36(53)38(55)41(61-29)57-18-4-1-15(2-5-18)26-12-24(50)33-22(48)10-21(47)31(40(33)59-26)19-7-16(27-11-23(49)32-20(46)8-17(45)9-28(32)58-27)3-6-25(19)60-42-39(56)37(54)35(52)30(14-44)62-42/h1-12,29-30,34-39,41-48,51-56H,13-14H2.
What are the key properties of 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 862.75 g/mol, XLogP of 0.08, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 162976465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).