[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate

C21H24O7 — CID 44579021

IUPAC[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
SMILESCOc1cc(COC(C)=O)c(-c2ccccc2COC(C)=O)c(OC)c1OC
InChIInChI=1S/C21H24O7/c1-13(22)27-11-15-8-6-7-9-17(15)19-16(12-28-14(2)23)10-18(24-3)20(25-4)21(19)26-5/h6-10H,11-12H2,1-5H3
InChIKeyWCVQQFJQZHTOCC-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.51
Rot. Bonds8

About [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate

[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate (PubChem CID 44579021) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
PubChem CID44579021
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
SMILESCOc1cc(COC(C)=O)c(-c2ccccc2COC(C)=O)c(OC)c1OC
InChIInChI=1S/C21H24O7/c1-13(22)27-11-15-8-6-7-9-17(15)19-16(12-28-14(2)23)10-18(24-3)20(25-4)21(19)26-5/h6-10H,11-12H2,1-5H3
InChIKeyWCVQQFJQZHTOCC-UHFFFAOYSA-N
XLogP3.51
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methanol
CID 44578876
[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate
CID 44579116
[1-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl]methyl acetate
CID 101394733
[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate
CID 56987962
[3-(2,3-dimethoxyphenyl)phenyl]methyl acetate
CID 175266062
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate
CID 174622834
[3-(2,3-diphenylphenyl)-2,6-dimethoxyphenyl]methyl acetate
CID 174564849
methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
CID 610255
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-sulfanylphenyl)methyl acetate
CID 118370744

Frequently Asked Questions

What is the IUPAC name of [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate?
The IUPAC name of [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate (CID 44579021) is [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate.
What is the SMILES notation for [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate?
The canonical SMILES for [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate is COc1cc(COC(C)=O)c(-c2ccccc2COC(C)=O)c(OC)c1OC.
What is the InChIKey of [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate?
The InChIKey is WCVQQFJQZHTOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-13(22)27-11-15-8-6-7-9-17(15)19-16(12-28-14(2)23)10-18(24-3)20(25-4)21(19)26-5/h6-10H,11-12H2,1-5H3.
What are the key properties of [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate?
[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate has a molecular weight of 388.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate is sourced from PubChem (CID 44579021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).