[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C20H20O8 — CID 8013673

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20O8/c1-23-17-6-12(7-18(24-2)20(17)25-3)8-19(22)26-10-14(21)13-4-5-15-16(9-13)28-11-27-15/h4-7,9H,8,10-11H2,1-3H3
InChIKeyYQPSJRCBDCVMHB-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.41
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8013673) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8013673
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20O8/c1-23-17-6-12(7-18(24-2)20(17)25-3)8-19(22)26-10-14(21)13-4-5-15-16(9-13)28-11-27-15/h4-7,9H,8,10-11H2,1-3H3
InChIKeyYQPSJRCBDCVMHB-UHFFFAOYSA-N
XLogP2.41
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2355431
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535682
[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 101165003
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8632154
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 8013673) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is YQPSJRCBDCVMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-23-17-6-12(7-18(24-2)20(17)25-3)8-19(22)26-10-14(21)13-4-5-15-16(9-13)28-11-27-15/h4-7,9H,8,10-11H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 388.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8013673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).