(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate

C28H30O14 — CID 88611295

IUPAC(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1C.CC(=O)Oc1ccc(C)c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C15H16O8.C13H14O6/c1-7-12(20-8(2)16)6-13(21-9(3)17)15(23-11(5)19)14(7)22-10(4)18;1-7-5-6-11(17-8(2)14)13(19-10(4)16)12(7)18-9(3)15/h6H,1-5H3;5-6H,1-4H3
InChIKeyRIVNCHXDANXIQJ-UHFFFAOYSA-N
MW590.53 g/mol
LogP3.47
Rot. Bonds7

About (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate

(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate (PubChem CID 88611295) has the molecular formula C28H30O14 and a molecular weight of 590.53 g/mol. Its IUPAC name is (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate.

Molecular Properties

Compound Name(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
PubChem CID88611295
Molecular FormulaC28H30O14
Molecular Weight590.53 g/mol
Exact Mass590.16
IUPAC Name(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1C.CC(=O)Oc1ccc(C)c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C15H16O8.C13H14O6/c1-7-12(20-8(2)16)6-13(21-9(3)17)15(23-11(5)19)14(7)22-10(4)18;1-7-5-6-11(17-8(2)14)13(19-10(4)16)12(7)18-9(3)15/h6H,1-5H3;5-6H,1-4H3
InChIKeyRIVNCHXDANXIQJ-UHFFFAOYSA-N
XLogP3.47
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate?
The IUPAC name of (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate (CID 88611295) is (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate.
What is the SMILES notation for (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate?
The canonical SMILES for (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate is CC(=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1C.CC(=O)Oc1ccc(C)c(OC(C)=O)c1OC(C)=O.
What is the InChIKey of (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate?
The InChIKey is RIVNCHXDANXIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O8.C13H14O6/c1-7-12(20-8(2)16)6-13(21-9(3)17)15(23-11(5)19)14(7)22-10(4)18;1-7-5-6-11(17-8(2)14)13(19-10(4)16)12(7)18-9(3)15/h6H,1-5H3;5-6H,1-4H3.
What are the key properties of (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate?
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate has a molecular weight of 590.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate is sourced from PubChem (CID 88611295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).