[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C24H30O13 — CID 162902113

IUPAC[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(Oc3cc(OC)c(OC)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C24H30O13/c1-30-13-6-11(7-14(31-2)18(13)25)23(29)35-10-17-19(26)20(27)21(28)24(37-17)36-12-8-15(32-3)22(34-5)16(9-12)33-4/h6-9,17,19-21,24-28H,10H2,1-5H3
InChIKeyREMPHHOBNSUTMY-UHFFFAOYSA-N
MW526.49 g/mol
LogP0.48
Rot. Bonds10

About [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 162902113) has the molecular formula C24H30O13 and a molecular weight of 526.49 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID162902113
Molecular FormulaC24H30O13
Molecular Weight526.49 g/mol
Exact Mass526.17
IUPAC Name[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(Oc3cc(OC)c(OC)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C24H30O13/c1-30-13-6-11(7-14(31-2)18(13)25)23(29)35-10-17-19(26)20(27)21(28)24(37-17)36-12-8-15(32-3)22(34-5)16(9-12)33-4/h6-9,17,19-21,24-28H,10H2,1-5H3
InChIKeyREMPHHOBNSUTMY-UHFFFAOYSA-N
XLogP0.48
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 163071539
[(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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102469980
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
CID 163014249
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-chromene-5-carboxylic acid
CID 162836218
[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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 101166910

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 162902113) is [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC2OC(Oc3cc(OC)c(OC)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is REMPHHOBNSUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O13/c1-30-13-6-11(7-14(31-2)18(13)25)23(29)35-10-17-19(26)20(27)21(28)24(37-17)36-12-8-15(32-3)22(34-5)16(9-12)33-4/h6-9,17,19-21,24-28H,10H2,1-5H3.
What are the key properties of [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 526.49 g/mol, XLogP of 0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 162902113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).