[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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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).