[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate

C22H26O9 — CID 118711166

IUPAC[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](c2cc(O)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(O)c1OC
InChIInChI=1S/C22H26O9/c1-11(12(2)23)19(13-7-15(24)20(29-5)17(9-13)27-3)31-22(26)14-8-16(25)21(30-6)18(10-14)28-4/h7-11,19,24-25H,1-6H3/t11-,19-/m1/s1
InChIKeyPSSDXMGMXAKRMM-NSPYISDASA-N
MW434.44 g/mol
LogP3.26
Rot. Bonds9

About [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate

[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate (PubChem CID 118711166) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate
PubChem CID118711166
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](c2cc(O)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(O)c1OC
InChIInChI=1S/C22H26O9/c1-11(12(2)23)19(13-7-15(24)20(29-5)17(9-13)27-3)31-22(26)14-8-16(25)21(30-6)18(10-14)28-4/h7-11,19,24-25H,1-6H3/t11-,19-/m1/s1
InChIKeyPSSDXMGMXAKRMM-NSPYISDASA-N
XLogP3.26
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
CID 56661913
[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
CID 75311195
[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
CID 132967542
5-[(2S)-butan-2-yl]-2,3-dimethoxyphenol
CID 163966789
5-butan-2-yl-2,3-dimethoxyphenol
CID 22974622
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
methyl 2-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)acetate
CID 117357190
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362919
methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
CID 11358292
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate?
The IUPAC name of [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate (CID 118711166) is [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate.
What is the SMILES notation for [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate?
The canonical SMILES for [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](c2cc(O)c(OC)c(OC)c2)[C@H](C)C(C)=O)cc(O)c1OC.
What is the InChIKey of [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate?
The InChIKey is PSSDXMGMXAKRMM-NSPYISDASA-N. The full InChI is InChI=1S/C22H26O9/c1-11(12(2)23)19(13-7-15(24)20(29-5)17(9-13)27-3)31-22(26)14-8-16(25)21(30-6)18(10-14)28-4/h7-11,19,24-25H,1-6H3/t11-,19-/m1/s1.
What are the key properties of [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate?
[(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate has a molecular weight of 434.44 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3-hydroxy-4,5-dimethoxybenzoate is sourced from PubChem (CID 118711166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).