[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate

C21H22O6 — CID 57040180

IUPAC[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(Cc2ccccc2)cc(COC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H22O6/c1-14(22)25-12-19-10-18(9-17-7-5-4-6-8-17)11-20(13-26-15(2)23)21(19)27-16(3)24/h4-8,10-11H,9,12-13H2,1-3H3
InChIKeyWOERUNMCBDKRRR-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.33
Rot. Bonds7

About [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate

[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate (PubChem CID 57040180) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
PubChem CID57040180
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(Cc2ccccc2)cc(COC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H22O6/c1-14(22)25-12-19-10-18(9-17-7-5-4-6-8-17)11-20(13-26-15(2)23)21(19)27-16(3)24/h4-8,10-11H,9,12-13H2,1-3H3
InChIKeyWOERUNMCBDKRRR-UHFFFAOYSA-N
XLogP3.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl acetate
CID 8785
[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
CID 153395119
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
(2-acetyloxyphenyl)methyl acetate
CID 10889107
benzyl acetate;formonitrile
CID 175329925
(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
CID 593738
benzyl acetate;carbon monoxide;chromium
CID 11196913
[3-(acetyloxymethyl)-2-methoxy-5-phenylsulfanylphenyl]methyl acetate
CID 56987962
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
benzylbenzene;ethane;methane;methoxymethane;methyl acetate
CID 158415812

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate?
The IUPAC name of [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate (CID 57040180) is [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate.
What is the SMILES notation for [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate?
The canonical SMILES for [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate is CC(=O)OCc1cc(Cc2ccccc2)cc(COC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate?
The InChIKey is WOERUNMCBDKRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-14(22)25-12-19-10-18(9-17-7-5-4-6-8-17)11-20(13-26-15(2)23)21(19)27-16(3)24/h4-8,10-11H,9,12-13H2,1-3H3.
What are the key properties of [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate?
[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate has a molecular weight of 370.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate is sourced from PubChem (CID 57040180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).