[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

C35H40O17 — CID 73027658

IUPAC[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(OC3OC(COC4OCC(O)(COC(=O)c5ccc(O)cc5)C4O)C(O)C(O)C3O)c(OC)c2)cc1OC
InChIInChI=1S/C35H40O17/c1-44-22-11-7-20(13-25(22)46-3)32(42)47-14-18-4-10-23(24(12-18)45-2)51-33-29(39)28(38)27(37)26(52-33)15-48-34-30(40)35(43,17-50-34)16-49-31(41)19-5-8-21(36)9-6-19/h4-13,26-30,33-34,36-40,43H,14-17H2,1-3H3
InChIKeyJKYTVZRWAMCNJC-UHFFFAOYSA-N
MW732.69 g/mol
LogP0.28
Rot. Bonds14

About [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate

[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate (PubChem CID 73027658) has the molecular formula C35H40O17 and a molecular weight of 732.69 g/mol. Its IUPAC name is [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate
PubChem CID73027658
Molecular FormulaC35H40O17
Molecular Weight732.69 g/mol
Exact Mass732.23
IUPAC Name[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(OC3OC(COC4OCC(O)(COC(=O)c5ccc(O)cc5)C4O)C(O)C(O)C3O)c(OC)c2)cc1OC
InChIInChI=1S/C35H40O17/c1-44-22-11-7-20(13-25(22)46-3)32(42)47-14-18-4-10-23(24(12-18)45-2)51-33-29(39)28(38)27(37)26(52-33)15-48-34-30(40)35(43,17-50-34)16-49-31(41)19-5-8-21(36)9-6-19/h4-13,26-30,33-34,36-40,43H,14-17H2,1-3H3
InChIKeyJKYTVZRWAMCNJC-UHFFFAOYSA-N
XLogP0.28
TPSA238.59 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.69
LogP ≤ 50.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163082538
[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate
CID 11192111
[(4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
CID 6326102
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[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
[5-[4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 162846825
[(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 162948623
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 162996856
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 86337936
[3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate
CID 162932292
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
CID 11156927
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 162996724

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate?
The IUPAC name of [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate (CID 73027658) is [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCc2ccc(OC3OC(COC4OCC(O)(COC(=O)c5ccc(O)cc5)C4O)C(O)C(O)C3O)c(OC)c2)cc1OC.
What is the InChIKey of [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate?
The InChIKey is JKYTVZRWAMCNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O17/c1-44-22-11-7-20(13-25(22)46-3)32(42)47-14-18-4-10-23(24(12-18)45-2)51-33-29(39)28(38)27(37)26(52-33)15-48-34-30(40)35(43,17-50-34)16-49-31(41)19-5-8-21(36)9-6-19/h4-13,26-30,33-34,36-40,43H,14-17H2,1-3H3.
What are the key properties of [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate?
[4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate has a molecular weight of 732.69 g/mol, XLogP of 0.28, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 73027658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).