[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate

C21H22O8 — CID 75311195

IUPAC[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C(OC(=O)c2ccc3c(c2)OCO3)C(C)C(C)=O)cc(O)c1OC
InChIInChI=1S/C21H22O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11,19,23H,10H2,1-4H3
InChIKeyWHKZKHOWQVYOSG-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.26
Rot. Bonds7

About [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate

[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 75311195) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
PubChem CID75311195
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C(OC(=O)c2ccc3c(c2)OCO3)C(C)C(C)=O)cc(O)c1OC
InChIInChI=1S/C21H22O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11,19,23H,10H2,1-4H3
InChIKeyWHKZKHOWQVYOSG-UHFFFAOYSA-N
XLogP3.26
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
3-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]pentane-2,4-dione
CID 3783112
4-[2-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-5-methoxyphenyl]-3-methylbutan-2-one
CID 102066419
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 70156537
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251

Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate (CID 75311195) is [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate is COc1cc(C(OC(=O)c2ccc3c(c2)OCO3)C(C)C(C)=O)cc(O)c1OC.
What is the InChIKey of [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is WHKZKHOWQVYOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11,19,23H,10H2,1-4H3.
What are the key properties of [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate?
[1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 75311195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).