(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H36O12 — CID 101157680

IUPAC(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C27H36O12/c1-34-18-7-13(4-5-17(18)29)6-15-11-37-26(14-8-19(35-2)22(30)20(9-14)36-3)16(15)12-38-27-25(33)24(32)23(31)21(10-28)39-27/h4-5,7-9,15-16,21,23-33H,6,10-12H2,1-3H3/t15-,16-,21-,23-,24+,25-,26-,27-/m1/s1
InChIKeyYGRWFPJAWHTYSP-FNAHAOQJSA-N
MW552.57 g/mol
LogP0.49
Rot. Bonds10

About (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101157680) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101157680
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C27H36O12/c1-34-18-7-13(4-5-17(18)29)6-15-11-37-26(14-8-19(35-2)22(30)20(9-14)36-3)16(15)12-38-27-25(33)24(32)23(31)21(10-28)39-27/h4-5,7-9,15-16,21,23-33H,6,10-12H2,1-3H3/t15-,16-,21-,23-,24+,25-,26-,27-/m1/s1
InChIKeyYGRWFPJAWHTYSP-FNAHAOQJSA-N
XLogP0.49
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 50.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955391
(2R,3S,4R,5R,6S)-2-[4-[(2R,3R,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905342
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102322385
(2S,3S,4S,5R,6R)-6-[4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]oxane-2,3,4,5-tetrol
CID 86575628
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 11802711
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102420646
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53483794
(3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25061482
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101157680) is (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YGRWFPJAWHTYSP-FNAHAOQJSA-N. The full InChI is InChI=1S/C27H36O12/c1-34-18-7-13(4-5-17(18)29)6-15-11-37-26(14-8-19(35-2)22(30)20(9-14)36-3)16(15)12-38-27-25(33)24(32)23(31)21(10-28)39-27/h4-5,7-9,15-16,21,23-33H,6,10-12H2,1-3H3/t15-,16-,21-,23-,24+,25-,26-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 552.57 g/mol, XLogP of 0.49, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101157680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).