[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate

C24H30O9 — CID 56661913

IUPAC[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1
InChIKeyIGPMFSHAEMUEMC-LRTDBIEQSA-N
MW462.50 g/mol
LogP3.86
Rot. Bonds11

About [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate

[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate (PubChem CID 56661913) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
PubChem CID56661913
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1
InChIKeyIGPMFSHAEMUEMC-LRTDBIEQSA-N
XLogP3.86
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate
CID 118711166
[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
CID 75311195
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6556369
2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
CID 141408275
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013359

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate (CID 56661913) is [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(OC)c1OC.
What is the InChIKey of [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate?
The InChIKey is IGPMFSHAEMUEMC-LRTDBIEQSA-N. The full InChI is InChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1.
What are the key properties of [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate?
[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate has a molecular weight of 462.50 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 56661913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).