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

C23H32O13 — CID 102317281

IUPAC1-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
SMILESCOC(=O)C[C@](C)(O)CC(=O)OC/C=C/c1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H32O13/c1-23(31,9-16(26)33-3)10-17(27)34-6-4-5-12-7-13(25)21(14(8-12)32-2)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24-25,28-31H,6,9-11H2,1-3H3/b5-4+/t15-,18-,19+,20-,22+,23+/m1/s1
InChIKeyNLGNIMSESLPIFG-FGTNPHPSSA-N
MW516.50 g/mol
LogP-1.16
Rot. Bonds11

About 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

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 (PubChem CID 102317281) has the molecular formula C23H32O13 and a molecular weight of 516.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID102317281
Molecular FormulaC23H32O13
Molecular Weight516.50 g/mol
Exact Mass516.18
IUPAC Name1-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
SMILESCOC(=O)C[C@](C)(O)CC(=O)OC/C=C/c1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C23H32O13/c1-23(31,9-16(26)33-3)10-17(27)34-6-4-5-12-7-13(25)21(14(8-12)32-2)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24-25,28-31H,6,9-11H2,1-3H3/b5-4+/t15-,18-,19+,20-,22+,23+/m1/s1
InChIKeyNLGNIMSESLPIFG-FGTNPHPSSA-N
XLogP-1.16
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl 3-methyl-5-oxo-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyhexanoate
CID 162839111
3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
CID 132587021
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
2-[4-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]ethyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162965313
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
2-(hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol
CID 162866219
2-(hydroxymethyl)-6-[4-[3-[6-(3-hydroxyprop-1-enyl)-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 73157310
(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45033634
(2R,3R,4S,5S,6R)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162858482
2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5062
(2R,3R,4S,5R,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163001697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@](C)(O)CC(=O)OC/C=C/c1cc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is NLGNIMSESLPIFG-FGTNPHPSSA-N. The full InChI is InChI=1S/C23H32O13/c1-23(31,9-16(26)33-3)10-17(27)34-6-4-5-12-7-13(25)21(14(8-12)32-2)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24-25,28-31H,6,9-11H2,1-3H3/b5-4+/t15-,18-,19+,20-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 516.50 g/mol, XLogP of -1.16, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102317281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).