[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate

C22H24O9 — CID 44579116

IUPAC[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate
SMILESCOc1cc(COC(C)=O)c(-c2cc3c(cc2COC(C)=O)OCO3)c(OC)c1OC
InChIInChI=1S/C22H24O9/c1-12(23)28-9-14-6-17-18(31-11-30-17)8-16(14)20-15(10-29-13(2)24)7-19(25-3)21(26-4)22(20)27-5/h6-8H,9-11H2,1-5H3
InChIKeyGVHNTBMCAMRCGV-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.23
Rot. Bonds8

About [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate

[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate (PubChem CID 44579116) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate.

Molecular Properties

Compound Name[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate
PubChem CID44579116
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate
SMILESCOc1cc(COC(C)=O)c(-c2cc3c(cc2COC(C)=O)OCO3)c(OC)c1OC
InChIInChI=1S/C22H24O9/c1-12(23)28-9-14-6-17-18(31-11-30-17)8-16(14)20-15(10-29-13(2)24)7-19(25-3)21(26-4)22(20)27-5/h6-8H,9-11H2,1-5H3
InChIKeyGVHNTBMCAMRCGV-UHFFFAOYSA-N
XLogP3.23
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
CID 44579021
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508
tert-butyl-dimethyl-[[3,4,5-trimethoxy-2-[6-(4-methylphenyl)sulfinyl-1,3-benzodioxol-5-yl]phenyl]methoxy]silane
CID 132538697
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
CID 10696287
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
4-[6-(diethylcarbamoyl)-2,3,4-trimethoxyphenyl]-N,N-diethyl-1,3-benzodioxole-5-carboxamide
CID 3074361
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013673
N-(6-amino-1,3-benzodioxol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 119618793
(10R)-3,4,5-trimethoxy-10-methyl-14,16-dioxa-9-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2,4,6,11,13(17)-hexaene
CID 11595354
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940
[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71583984

Frequently Asked Questions

What is the IUPAC name of [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate?
The IUPAC name of [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate (CID 44579116) is [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate.
What is the SMILES notation for [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate?
The canonical SMILES for [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate is COc1cc(COC(C)=O)c(-c2cc3c(cc2COC(C)=O)OCO3)c(OC)c1OC.
What is the InChIKey of [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate?
The InChIKey is GVHNTBMCAMRCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O9/c1-12(23)28-9-14-6-17-18(31-11-30-17)8-16(14)20-15(10-29-13(2)24)7-19(25-3)21(26-4)22(20)27-5/h6-8H,9-11H2,1-5H3.
What are the key properties of [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate?
[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate has a molecular weight of 432.43 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate is sourced from PubChem (CID 44579116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).