(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

C33H44O17 — CID 162866315

IUPAC(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIInChI=1S/C33H44O17/c1-43-18-6-4-15(9-20(18)44-2)8-17-13-47-32(41)33(17,42)11-16-5-7-19(21(10-16)45-3)48-31-29(40)27(38)25(36)23(50-31)14-46-30-28(39)26(37)24(35)22(12-34)49-30/h4-7,9-10,17,22-31,34-40,42H,8,11-14H2,1-3H3/t17-,22+,23-,24+,25-,26+,27+,28+,29-,30+,31-,33-/m1/s1
InChIKeyIQCQVYHOIJUWFV-KWZUNIFQSA-N
MW712.70 g/mol
LogP-2.60
Rot. Bonds13

About (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one (PubChem CID 162866315) has the molecular formula C33H44O17 and a molecular weight of 712.70 g/mol. Its IUPAC name is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
PubChem CID162866315
Molecular FormulaC33H44O17
Molecular Weight712.70 g/mol
Exact Mass712.26
IUPAC Name(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
SMILESCOc1ccc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIInChI=1S/C33H44O17/c1-43-18-6-4-15(9-20(18)44-2)8-17-13-47-32(41)33(17,42)11-16-5-7-19(21(10-16)45-3)48-31-29(40)27(38)25(36)23(50-31)14-46-30-28(39)26(37)24(35)22(12-34)49-30/h4-7,9-10,17,22-31,34-40,42H,8,11-14H2,1-3H3/t17-,22+,23-,24+,25-,26+,27+,28+,29-,30+,31-,33-/m1/s1
InChIKeyIQCQVYHOIJUWFV-KWZUNIFQSA-N
XLogP-2.60
TPSA252.75 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 5-2.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 154812538
(3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 124915494
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3S,4R)-4-[[3-methoxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-3-[[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162985344
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
(2R,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]butanoic acid
CID 102083234
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10995118
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 23757184

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one (CID 162866315) is (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one is COc1ccc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC.
What is the InChIKey of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
The InChIKey is IQCQVYHOIJUWFV-KWZUNIFQSA-N. The full InChI is InChI=1S/C33H44O17/c1-43-18-6-4-15(9-20(18)44-2)8-17-13-47-32(41)33(17,42)11-16-5-7-19(21(10-16)45-3)48-31-29(40)27(38)25(36)23(50-31)14-46-30-28(39)26(37)24(35)22(12-34)49-30/h4-7,9-10,17,22-31,34-40,42H,8,11-14H2,1-3H3/t17-,22+,23-,24+,25-,26+,27+,28+,29-,30+,31-,33-/m1/s1.
What are the key properties of (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one?
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one has a molecular weight of 712.70 g/mol, XLogP of -2.60, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one is sourced from PubChem (CID 162866315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).