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

C32H28O9 — CID 25032446

IUPAC[6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate
SMILESCOc1cc(COC(=O)c2ccccc2)c(-c2cc3c(cc2COC(=O)c2ccccc2)OCO3)c(OC)c1OC
InChIInChI=1S/C32H28O9/c1-35-27-15-23(18-39-32(34)21-12-8-5-9-13-21)28(30(37-3)29(27)36-2)24-16-26-25(40-19-41-26)14-22(24)17-38-31(33)20-10-6-4-7-11-20/h4-16H,17-19H2,1-3H3
InChIKeyCSPQODDGVAIHCE-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.82
Rot. Bonds10

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

[6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate (PubChem CID 25032446) has the molecular formula C32H28O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate
PubChem CID25032446
Molecular FormulaC32H28O9
Molecular Weight556.57 g/mol
Exact Mass556.17
IUPAC Name[6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate
SMILESCOc1cc(COC(=O)c2ccccc2)c(-c2cc3c(cc2COC(=O)c2ccccc2)OCO3)c(OC)c1OC
InChIInChI=1S/C32H28O9/c1-35-27-15-23(18-39-32(34)21-12-8-5-9-13-21)28(30(37-3)29(27)36-2)24-16-26-25(40-19-41-26)14-22(24)17-38-31(33)20-10-6-4-7-11-20/h4-16H,17-19H2,1-3H3
InChIKeyCSPQODDGVAIHCE-UHFFFAOYSA-N
XLogP5.82
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Bifendate
CID 108213
9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 100492
beta-peltatin A methyl ether
CID 159962
Yatein
CID 442835
Bicyclol
CID 9821754
Helioxanthin
CID 177023
Derrustone
CID 629853
Derrusnin
CID 1715307
Pseudobaptigenin methyl ether
CID 6708810
PD156707
CID 23670447
Robustone methyl ether
CID 3473650
Peperomin E
CID 10476763

Frequently Asked Questions

What is the IUPAC name of [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate?
The IUPAC name of [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate (CID 25032446) is [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate.
What is the SMILES notation for [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate?
The canonical SMILES for [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate is COc1cc(COC(=O)c2ccccc2)c(-c2cc3c(cc2COC(=O)c2ccccc2)OCO3)c(OC)c1OC.
What is the InChIKey of [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate?
The InChIKey is CSPQODDGVAIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O9/c1-35-27-15-23(18-39-32(34)21-12-8-5-9-13-21)28(30(37-3)29(27)36-2)24-16-26-25(40-19-41-26)14-22(24)17-38-31(33)20-10-6-4-7-11-20/h4-16H,17-19H2,1-3H3.
What are the key properties of [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate?
[6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate has a molecular weight of 556.57 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(benzoyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl benzoate is sourced from PubChem (CID 25032446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).