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

C14H18O10 — CID 14844643

IUPAC(3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3
InChIKeyBWFISYIJSZXAOV-UHFFFAOYSA-N
MW346.29 g/mol
LogP-0.73
Rot. Bonds5

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

(3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate (PubChem CID 14844643) has the molecular formula C14H18O10 and a molecular weight of 346.29 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate
PubChem CID14844643
Molecular FormulaC14H18O10
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC Name(3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3
InChIKeyBWFISYIJSZXAOV-UHFFFAOYSA-N
XLogP-0.73
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate (CID 14844643) is (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate is CC(=O)OCC1OC(=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate?
The InChIKey is BWFISYIJSZXAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O10/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(14(19)24-10)23-9(4)18/h10-13H,5H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate has a molecular weight of 346.29 g/mol, XLogP of -0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-oxooxan-2-yl)methyl acetate is sourced from PubChem (CID 14844643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).