2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H36O17 — CID 163130032

IUPAC2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C2Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C=C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C29H36O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-39H,8-9H2,1-2H3
InChIKeyFUCDFRUAKNOPHQ-UHFFFAOYSA-N
MW656.59 g/mol
LogP-2.42
Rot. Bonds9

About 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163130032) has the molecular formula C29H36O17 and a molecular weight of 656.59 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163130032
Molecular FormulaC29H36O17
Molecular Weight656.59 g/mol
Exact Mass656.20
IUPAC Name2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C2Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C=C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C29H36O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-39H,8-9H2,1-2H3
InChIKeyFUCDFRUAKNOPHQ-UHFFFAOYSA-N
XLogP-2.42
TPSA266.91 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 5-2.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Analyze 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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

2-(hydroxymethyl)-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
CID 163172590
2-[[5-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163155790
(2S,3R,4R,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163118535
(2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163160012
2-[2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 163163202
(2S,3R,4S,5S,6S)-2-[[3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163117174
(2S,3R,4S,5S,6R)-2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-1-ium-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163130033
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163165926
[3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163157985
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy]phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163157986
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163175784
(2S,3S,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163172216

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163130032) is 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2Oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3C=C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O.
What is the InChIKey of 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FUCDFRUAKNOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(32)5-11(6-14(12)43-27)42-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-39H,8-9H2,1-2H3.
What are the key properties of 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 656.59 g/mol, XLogP of -2.42, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163130032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).