3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C36H40O18 — CID 163036808

IUPAC3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCOc1cc(COC2C(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)OC(C)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C36H40O18/c1-14-25(40)30(45)34(49-12-15-8-21(47-2)26(41)22(9-15)48-3)36(51-14)50-13-23-27(42)29(44)31(46)35(53-23)54-33-28(43)24-19(39)10-18(38)11-20(24)52-32(33)16-4-6-17(37)7-5-16/h4-11,14,23,25,27,29-31,34-42,44-46H,12-13H2,1-3H3
InChIKeyOVQWBJJEZCOGEH-UHFFFAOYSA-N
MW760.70 g/mol
LogP0.55
Rot. Bonds11

About 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 163036808) has the molecular formula C36H40O18 and a molecular weight of 760.70 g/mol. Its IUPAC name is 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID163036808
Molecular FormulaC36H40O18
Molecular Weight760.70 g/mol
Exact Mass760.22
IUPAC Name3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCOc1cc(COC2C(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)OC(C)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C36H40O18/c1-14-25(40)30(45)34(49-12-15-8-21(47-2)26(41)22(9-15)48-3)36(51-14)50-13-23-27(42)29(44)31(46)35(53-23)54-33-28(43)24-19(39)10-18(38)11-20(24)52-32(33)16-4-6-17(37)7-5-16/h4-11,14,23,25,27,29-31,34-42,44-46H,12-13H2,1-3H3
InChIKeyOVQWBJJEZCOGEH-UHFFFAOYSA-N
XLogP0.55
TPSA276.89 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.70
LogP ≤ 50.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 11686392
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162951772
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107481
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 93472769
3-[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 139031080
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 99668048
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,5S)-3,4,5-trihydroxy-6-[[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 172885191
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 124708098
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318649
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 25102193
3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 14704641
3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162998962

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 163036808) is 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is COc1cc(COC2C(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)OC(C)C(O)C2O)cc(OC)c1O.
What is the InChIKey of 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is OVQWBJJEZCOGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O18/c1-14-25(40)30(45)34(49-12-15-8-21(47-2)26(41)22(9-15)48-3)36(51-14)50-13-23-27(42)29(44)31(46)35(53-23)54-33-28(43)24-19(39)10-18(38)11-20(24)52-32(33)16-4-6-17(37)7-5-16/h4-11,14,23,25,27,29-31,34-42,44-46H,12-13H2,1-3H3.
What are the key properties of 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 760.70 g/mol, XLogP of 0.55, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 163036808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).