[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate

C23H20O8 — CID 71584088

IUPAC[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
SMILESCC(=O)OCc1cc2ccc3c(c2c(-c2ccc(O)c(O)c2)c1COC(C)=O)OCO3
InChIInChI=1S/C23H20O8/c1-12(24)28-9-16-7-14-4-6-20-23(31-11-30-20)22(14)21(17(16)10-29-13(2)25)15-3-5-18(26)19(27)8-15/h3-8,26-27H,9-11H2,1-2H3
InChIKeyHZCCHJMXPHOPIW-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.77
Rot. Bonds5

About [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate

[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate (PubChem CID 71584088) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate.

Molecular Properties

Compound Name[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID71584088
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Name[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
SMILESCC(=O)OCc1cc2ccc3c(c2c(-c2ccc(O)c(O)c2)c1COC(C)=O)OCO3
InChIInChI=1S/C23H20O8/c1-12(24)28-9-16-7-14-4-6-20-23(31-11-30-20)22(14)21(17(16)10-29-13(2)25)15-3-5-18(26)19(27)8-15/h3-8,26-27H,9-11H2,1-2H3
InChIKeyHZCCHJMXPHOPIW-UHFFFAOYSA-N
XLogP3.77
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71583984
4-[7,8-bis(hydroxymethyl)benzo[g][1,3]benzodioxol-9-yl]benzene-1,2-diol
CID 71584087
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
CID 18325108
[9-(4-fluorophenyl)-8-(hydroxymethyl)benzo[g][1,3]benzodioxol-7-yl]methanol
CID 19353365
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
CID 18325078
10-(1,3-benzodioxol-5-yl)-8-ethyl-[1,3]benzodioxolo[7,6-f]isoindol-7-ol
CID 54265756
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
10-(4-fluorophenyl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
CID 19353296
11-(4-methoxyphenyl)-9,10-dihydro-8H-[1,3]benzodioxolo[7,6-g]isoquinolin-7-one
CID 19353326
3-[6-(acetyloxymethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 15819508
9,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-7-carboxylic acid
CID 141238294

Frequently Asked Questions

What is the IUPAC name of [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
The IUPAC name of [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate (CID 71584088) is [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate.
What is the SMILES notation for [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
The canonical SMILES for [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate is CC(=O)OCc1cc2ccc3c(c2c(-c2ccc(O)c(O)c2)c1COC(C)=O)OCO3.
What is the InChIKey of [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
The InChIKey is HZCCHJMXPHOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8/c1-12(24)28-9-16-7-14-4-6-20-23(31-11-30-20)22(14)21(17(16)10-29-13(2)25)15-3-5-18(26)19(27)8-15/h3-8,26-27H,9-11H2,1-2H3.
What are the key properties of [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate has a molecular weight of 424.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate is sourced from PubChem (CID 71584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).