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

C24H22O8 — CID 71583984

IUPAC[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
SMILESCOc1cc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)ccc1O
InChIInChI=1S/C24H22O8/c1-13(25)29-10-17-8-15-5-7-20-24(32-12-31-20)23(15)22(18(17)11-30-14(2)26)16-4-6-19(27)21(9-16)28-3/h4-9,27H,10-12H2,1-3H3
InChIKeyDIMYRAWROBIUIF-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.08
Rot. Bonds6

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

[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate (PubChem CID 71583984) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate.

Molecular Properties

Compound Name[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
PubChem CID71583984
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
SMILESCOc1cc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)ccc1O
InChIInChI=1S/C24H22O8/c1-13(25)29-10-17-8-15-5-7-20-24(32-12-31-20)23(15)22(18(17)11-30-14(2)26)16-4-6-19(27)21(9-16)28-3/h4-9,27H,10-12H2,1-3H3
InChIKeyDIMYRAWROBIUIF-UHFFFAOYSA-N
XLogP4.08
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
The IUPAC name of [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate (CID 71583984) is [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate.
What is the SMILES notation for [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
The canonical SMILES for [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate is COc1cc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)ccc1O.
What is the InChIKey of [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
The InChIKey is DIMYRAWROBIUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O8/c1-13(25)29-10-17-8-15-5-7-20-24(32-12-31-20)23(15)22(18(17)11-30-14(2)26)16-4-6-19(27)21(9-16)28-3/h4-9,27H,10-12H2,1-3H3.
What are the key properties of [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate?
[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate has a molecular weight of 438.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate is sourced from PubChem (CID 71583984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).