[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate

C24H26O8 — CID 153395119

IUPAC[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(-c2cc(C)c(OC(C)=O)c(COC(C)=O)c2)cc(C)c1OC(C)=O
InChIInChI=1S/C24H26O8/c1-13-7-19(9-21(11-29-15(3)25)23(13)31-17(5)27)20-8-14(2)24(32-18(6)28)22(10-20)12-30-16(4)26/h7-10H,11-12H2,1-6H3
InChIKeyYKYZUHQSVOIPRW-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.95
Rot. Bonds7

About [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate

[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate (PubChem CID 153395119) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
PubChem CID153395119
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
SMILESCC(=O)OCc1cc(-c2cc(C)c(OC(C)=O)c(COC(C)=O)c2)cc(C)c1OC(C)=O
InChIInChI=1S/C24H26O8/c1-13-7-19(9-21(11-29-15(3)25)23(13)31-17(5)27)20-8-14(2)24(32-18(6)28)22(10-20)12-30-16(4)26/h7-10H,11-12H2,1-6H3
InChIKeyYKYZUHQSVOIPRW-UHFFFAOYSA-N
XLogP3.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
CID 593738
[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
CID 57040180
[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
CID 59203756
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
CID 164961586
[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
CID 59342569
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate?
The IUPAC name of [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate (CID 153395119) is [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate.
What is the SMILES notation for [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate?
The canonical SMILES for [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate is CC(=O)OCc1cc(-c2cc(C)c(OC(C)=O)c(COC(C)=O)c2)cc(C)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate?
The InChIKey is YKYZUHQSVOIPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-13-7-19(9-21(11-29-15(3)25)23(13)31-17(5)27)20-8-14(2)24(32-18(6)28)22(10-20)12-30-16(4)26/h7-10H,11-12H2,1-6H3.
What are the key properties of [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate?
[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate has a molecular weight of 442.46 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate is sourced from PubChem (CID 153395119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).