(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate

C15H18O8 — CID 11759186

IUPAC(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate
SMILESCOc1c(OC(C)=O)c(OC)c(OC(C)=O)c(C(C)=O)c1OC
InChIInChI=1S/C15H18O8/c1-7(16)10-11(19-4)13(20-5)15(23-9(3)18)14(21-6)12(10)22-8(2)17/h1-6H3
InChIKeyAQETUSCVERNSMC-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.77
Rot. Bonds6

About (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate

(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate (PubChem CID 11759186) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate.

Molecular Properties

Compound Name(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate
PubChem CID11759186
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate
SMILESCOc1c(OC(C)=O)c(OC)c(OC(C)=O)c(C(C)=O)c1OC
InChIInChI=1S/C15H18O8/c1-7(16)10-11(19-4)13(20-5)15(23-9(3)18)14(21-6)12(10)22-8(2)17/h1-6H3
InChIKeyAQETUSCVERNSMC-UHFFFAOYSA-N
XLogP1.77
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.77
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

(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084
[4-acetyloxy-2,3-dimethoxy-6-(methylamino)naphthalen-1-yl] acetate
CID 23038333
(4-acetyloxy-2,3-dimethoxy-6-phenylnaphthalen-1-yl) acetate
CID 23038229
(2,5-dihydroxy-3,6-dimethoxy-4-methylphenyl) acetate
CID 176684182
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate
CID 10526141
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
1-(2,6-difluoro-3,5-dimethoxy-4-methylphenyl)ethanone
CID 175220601
1-(10-methoxyanthracen-9-yl)ethanone
CID 176915779

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate?
The IUPAC name of (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate (CID 11759186) is (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate.
What is the SMILES notation for (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate?
The canonical SMILES for (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate is COc1c(OC(C)=O)c(OC)c(OC(C)=O)c(C(C)=O)c1OC.
What is the InChIKey of (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate?
The InChIKey is AQETUSCVERNSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-7(16)10-11(19-4)13(20-5)15(23-9(3)18)14(21-6)12(10)22-8(2)17/h1-6H3.
What are the key properties of (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate?
(2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate has a molecular weight of 326.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-acetyloxy-3,4,6-trimethoxyphenyl) acetate is sourced from PubChem (CID 11759186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).