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

C24H28O14 — CID 163071539

IUPAC[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(OC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C24H28O14/c1-32-12-5-10(6-13(33-2)17(12)25)22(30)36-9-16-19(27)20(28)21(29)24(37-16)38-23(31)11-7-14(34-3)18(26)15(8-11)35-4/h5-8,16,19-21,24-29H,9H2,1-4H3
InChIKeyLZKYMETUECJMGF-UHFFFAOYSA-N
MW540.47 g/mol
LogP-0.05
Rot. Bonds9

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

[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (PubChem CID 163071539) has the molecular formula C24H28O14 and a molecular weight of 540.47 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID163071539
Molecular FormulaC24H28O14
Molecular Weight540.47 g/mol
Exact Mass540.15
IUPAC Name[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2OC(OC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C24H28O14/c1-32-12-5-10(6-13(33-2)17(12)25)22(30)36-9-16-19(27)20(28)21(29)24(37-16)38-23(31)11-7-14(34-3)18(26)15(8-11)35-4/h5-8,16,19-21,24-29H,9H2,1-4H3
InChIKeyLZKYMETUECJMGF-UHFFFAOYSA-N
XLogP-0.05
TPSA199.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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

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Related Compounds

[(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[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
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214
[(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-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 56642349
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
CID 51722829
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butyl-4-hydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 155563746
4-[(2S,3R,4S,5S,6R)-6-[[3-[2-(3-ethylphenyl)ethoxy]-4-hydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
CID 162838771
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 71496293

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The IUPAC name of [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate (CID 163071539) is [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC2OC(OC(=O)c3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
The InChIKey is LZKYMETUECJMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O14/c1-32-12-5-10(6-13(33-2)17(12)25)22(30)36-9-16-19(27)20(28)21(29)24(37-16)38-23(31)11-7-14(34-3)18(26)15(8-11)35-4/h5-8,16,19-21,24-29H,9H2,1-4H3.
What are the key properties of [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate?
[3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate has a molecular weight of 540.47 g/mol, XLogP of -0.05, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxybenzoyl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate is sourced from PubChem (CID 163071539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).