(3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate

C15H22O9 — CID 540388

IUPAC(3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(21-9(3)17)12(6-20-8(2)16)24-15(23-11(5)19)14(7)22-10(4)18/h7,12-15H,6H2,1-5H3
InChIKeyCXKFJLWLFYWMMW-UHFFFAOYSA-N
MW346.33 g/mol
LogP0.34
Rot. Bonds5

About (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate

(3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate (PubChem CID 540388) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate
PubChem CID540388
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(21-9(3)17)12(6-20-8(2)16)24-15(23-11(5)19)14(7)22-10(4)18/h7,12-15H,6H2,1-5H3
InChIKeyCXKFJLWLFYWMMW-UHFFFAOYSA-N
XLogP0.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate?
The IUPAC name of (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate (CID 540388) is (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate?
The InChIKey is CXKFJLWLFYWMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c1-7-13(21-9(3)17)12(6-20-8(2)16)24-15(23-11(5)19)14(7)22-10(4)18/h7,12-15H,6H2,1-5H3.
What are the key properties of (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate?
(3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-triacetyloxy-4-methyloxan-2-yl)methyl acetate is sourced from PubChem (CID 540388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).