[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

C22H26O13 — CID 162866214

IUPAC[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(Oc3c(O)cc(O)cc3OC)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C22H26O13/c1-30-12-4-9(5-13(31-2)16(12)25)21(29)33-8-15-17(26)18(27)19(28)22(34-15)35-20-11(24)6-10(23)7-14(20)32-3/h4-7,15,17-19,22-28H,8H2,1-3H3
InChIKeySWFZYDZNIKLUJF-UHFFFAOYSA-N
MW498.44 g/mol
LogP-0.13
Rot. Bonds8

About [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 162866214) has the molecular formula C22H26O13 and a molecular weight of 498.44 g/mol. Its IUPAC name is [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID162866214
Molecular FormulaC22H26O13
Molecular Weight498.44 g/mol
Exact Mass498.14
IUPAC Name[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(Oc3c(O)cc(O)cc3OC)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C22H26O13/c1-30-12-4-9(5-13(31-2)16(12)25)21(29)33-8-15-17(26)18(27)19(28)22(34-15)35-20-11(24)6-10(23)7-14(20)32-3/h4-7,15,17-19,22-28H,8H2,1-3H3
InChIKeySWFZYDZNIKLUJF-UHFFFAOYSA-N
XLogP-0.13
TPSA193.83 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162902113
[(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-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-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[(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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293
[6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 72792230
[(2R,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162938265
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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162986966
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-1-hydroxypropan-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163011344

Frequently Asked Questions

What is the IUPAC name of [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 162866214) is [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC2OC(Oc3c(O)cc(O)cc3OC)C(O)C(O)C2O)cc(OC)c1O.
What is the InChIKey of [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is SWFZYDZNIKLUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O13/c1-30-12-4-9(5-13(31-2)16(12)25)21(29)33-8-15-17(26)18(27)19(28)22(34-15)35-20-11(24)6-10(23)7-14(20)32-3/h4-7,15,17-19,22-28H,8H2,1-3H3.
What are the key properties of [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 498.44 g/mol, XLogP of -0.13, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 162866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).