5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C28H40O17 — CID 101371910

IUPAC5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(COC(=O)CC(C)(O)CC(=O)O)[C@H]1O
InChIInChI=1S/C28H40O17/c1-27(37,9-18(31)32)10-19(33)41-12-28(38)13-42-26(24(28)36)45-23-21(35)20(34)17(11-30)43-25(23)44-22-15(39-2)7-14(5-4-6-29)8-16(22)40-3/h4-5,7-8,17,20-21,23-26,29-30,34-38H,6,9-13H2,1-3H3,(H,31,32)/b5-4+/t17-,20-,21+,23-,24+,25+,26+,27?,28-/m1/s1
InChIKeyFJQKOVPSVWBUNK-UOVDMDKSSA-N
MW648.61 g/mol
LogP-2.48
Rot. Bonds15

About 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 101371910) has the molecular formula C28H40O17 and a molecular weight of 648.61 g/mol. Its IUPAC name is 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID101371910
Molecular FormulaC28H40O17
Molecular Weight648.61 g/mol
Exact Mass648.23
IUPAC Name5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(COC(=O)CC(C)(O)CC(=O)O)[C@H]1O
InChIInChI=1S/C28H40O17/c1-27(37,9-18(31)32)10-19(33)41-12-28(38)13-42-26(24(28)36)45-23-21(35)20(34)17(11-30)43-25(23)44-22-15(39-2)7-14(5-4-6-29)8-16(22)40-3/h4-5,7-8,17,20-21,23-26,29-30,34-38H,6,9-13H2,1-3H3,(H,31,32)/b5-4+/t17-,20-,21+,23-,24+,25+,26+,27?,28-/m1/s1
InChIKeyFJQKOVPSVWBUNK-UOVDMDKSSA-N
XLogP-2.48
TPSA260.59 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 5-2.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,5-diol
CID 75111036
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
(3R)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 122198193
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85192455
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 71662681
(2R,3S,4S,5R,6S)-5-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4-diol
CID 163172826
(3S)-5-[[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163001138
1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate
CID 102317281
(2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 124506220
[5-[4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162992008
[(3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163054358
1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone
CID 46930233

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 101371910) is 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(COC(=O)CC(C)(O)CC(=O)O)[C@H]1O.
What is the InChIKey of 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is FJQKOVPSVWBUNK-UOVDMDKSSA-N. The full InChI is InChI=1S/C28H40O17/c1-27(37,9-18(31)32)10-19(33)41-12-28(38)13-42-26(24(28)36)45-23-21(35)20(34)17(11-30)43-25(23)44-22-15(39-2)7-14(5-4-6-29)8-16(22)40-3/h4-5,7-8,17,20-21,23-26,29-30,34-38H,6,9-13H2,1-3H3,(H,31,32)/b5-4+/t17-,20-,21+,23-,24+,25+,26+,27?,28-/m1/s1.
What are the key properties of 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 648.61 g/mol, XLogP of -2.48, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 101371910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).