(5,6-diacetyloxy-2-methyloxan-3-yl) acetate

C12H18O7 — CID 538192

IUPAC(5,6-diacetyloxy-2-methyloxan-3-yl) acetate
SMILESCC(=O)OC1CC(OC(C)=O)C(OC(C)=O)OC1C
InChIInChI=1S/C12H18O7/c1-6-10(17-7(2)13)5-11(18-8(3)14)12(16-6)19-9(4)15/h6,10-12H,5H2,1-4H3
InChIKeySPLKVKRSAJRESZ-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.55
Rot. Bonds3

About (5,6-diacetyloxy-2-methyloxan-3-yl) acetate

(5,6-diacetyloxy-2-methyloxan-3-yl) acetate (PubChem CID 538192) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is (5,6-diacetyloxy-2-methyloxan-3-yl) acetate.

Molecular Properties

Compound Name(5,6-diacetyloxy-2-methyloxan-3-yl) acetate
PubChem CID538192
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name(5,6-diacetyloxy-2-methyloxan-3-yl) acetate
SMILESCC(=O)OC1CC(OC(C)=O)C(OC(C)=O)OC1C
InChIInChI=1S/C12H18O7/c1-6-10(17-7(2)13)5-11(18-8(3)14)12(16-6)19-9(4)15/h6,10-12H,5H2,1-4H3
InChIKeySPLKVKRSAJRESZ-UHFFFAOYSA-N
XLogP0.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (5,6-diacetyloxy-2-methyloxan-3-yl) acetate?
The IUPAC name of (5,6-diacetyloxy-2-methyloxan-3-yl) acetate (CID 538192) is (5,6-diacetyloxy-2-methyloxan-3-yl) acetate.
What is the SMILES notation for (5,6-diacetyloxy-2-methyloxan-3-yl) acetate?
The canonical SMILES for (5,6-diacetyloxy-2-methyloxan-3-yl) acetate is CC(=O)OC1CC(OC(C)=O)C(OC(C)=O)OC1C.
What is the InChIKey of (5,6-diacetyloxy-2-methyloxan-3-yl) acetate?
The InChIKey is SPLKVKRSAJRESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-6-10(17-7(2)13)5-11(18-8(3)14)12(16-6)19-9(4)15/h6,10-12H,5H2,1-4H3.
What are the key properties of (5,6-diacetyloxy-2-methyloxan-3-yl) acetate?
(5,6-diacetyloxy-2-methyloxan-3-yl) acetate has a molecular weight of 274.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diacetyloxy-2-methyloxan-3-yl) acetate is sourced from PubChem (CID 538192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).