[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C26H32O15 — CID 163082538

IUPAC[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4ccc(O)cc4)C(O)C(O)C3O)C2O)cc(OC)c1O
InChIInChI=1S/C26H32O15/c1-35-15-7-12(8-16(36-2)18(15)28)23(33)38-10-26(34)11-39-25(22(26)32)37-9-17-19(29)20(30)21(31)24(41-17)40-14-5-3-13(27)4-6-14/h3-8,17,19-22,24-25,27-32,34H,9-11H2,1-2H3
InChIKeyBEERELVLQBYFTA-UHFFFAOYSA-N
MW584.53 g/mol
LogP-1.38
Rot. Bonds10

About [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 163082538) has the molecular formula C26H32O15 and a molecular weight of 584.53 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID163082538
Molecular FormulaC26H32O15
Molecular Weight584.53 g/mol
Exact Mass584.17
IUPAC Name[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4ccc(O)cc4)C(O)C(O)C3O)C2O)cc(OC)c1O
InChIInChI=1S/C26H32O15/c1-35-15-7-12(8-16(36-2)18(15)28)23(33)38-10-26(34)11-39-25(22(26)32)37-9-17-19(29)20(30)21(31)24(41-17)40-14-5-3-13(27)4-6-14/h3-8,17,19-22,24-25,27-32,34H,9-11H2,1-2H3
InChIKeyBEERELVLQBYFTA-UHFFFAOYSA-N
XLogP-1.38
TPSA223.29 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 5-1.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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Related Compounds

[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
[(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
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284
[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
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 11399341
[(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
[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
[(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 46184810
[4-hydroxy-4-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
CID 75165984
[(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
[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162934836

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [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) is [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4ccc(O)cc4)C(O)C(O)C3O)C2O)cc(OC)c1O.
What is the InChIKey of [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is BEERELVLQBYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O15/c1-35-15-7-12(8-16(36-2)18(15)28)23(33)38-10-26(34)11-39-25(22(26)32)37-9-17-19(29)20(30)21(31)24(41-17)40-14-5-3-13(27)4-6-14/h3-8,17,19-22,24-25,27-32,34H,9-11H2,1-2H3.
What are the key properties of [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 584.53 g/mol, XLogP of -1.38, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 163082538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).