[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate

C22H26O7 — CID 132967542

IUPAC[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](c2ccc(OC)c(OC)c2)[C@@H](C)C(C)=O)cc1OC
InChIInChI=1S/C22H26O7/c1-13(14(2)23)21(15-7-9-17(25-3)19(11-15)27-5)29-22(24)16-8-10-18(26-4)20(12-16)28-6/h7-13,21H,1-6H3/t13-,21-/m0/s1
InChIKeyAGVOQRRWXUMWQJ-ZSEKCTLFSA-N
MW402.44 g/mol
LogP3.84
Rot. Bonds9

About [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate

[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate (PubChem CID 132967542) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
PubChem CID132967542
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](c2ccc(OC)c(OC)c2)[C@@H](C)C(C)=O)cc1OC
InChIInChI=1S/C22H26O7/c1-13(14(2)23)21(15-7-9-17(25-3)19(11-15)27-5)29-22(24)16-8-10-18(26-4)20(12-16)28-6/h7-13,21H,1-6H3/t13-,21-/m0/s1
InChIKeyAGVOQRRWXUMWQJ-ZSEKCTLFSA-N
XLogP3.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
CID 56661913
[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate
CID 118711166
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate
CID 101113338
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium
CID 7313606
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate (CID 132967542) is [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H](c2ccc(OC)c(OC)c2)[C@@H](C)C(C)=O)cc1OC.
What is the InChIKey of [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate?
The InChIKey is AGVOQRRWXUMWQJ-ZSEKCTLFSA-N. The full InChI is InChI=1S/C22H26O7/c1-13(14(2)23)21(15-7-9-17(25-3)19(11-15)27-5)29-22(24)16-8-10-18(26-4)20(12-16)28-6/h7-13,21H,1-6H3/t13-,21-/m0/s1.
What are the key properties of [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate?
[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate has a molecular weight of 402.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 132967542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).