(5-acetyloxy-6-oxooxan-2-yl)methyl acetate

C10H14O6 — CID 19389477

IUPAC(5-acetyloxy-6-oxooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC(OC(C)=O)C(=O)O1
InChIInChI=1S/C10H14O6/c1-6(11)14-5-8-3-4-9(10(13)16-8)15-7(2)12/h8-9H,3-5H2,1-2H3
InChIKeyDGZJQWDUWXDBJX-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.19
Rot. Bonds3

About (5-acetyloxy-6-oxooxan-2-yl)methyl acetate

(5-acetyloxy-6-oxooxan-2-yl)methyl acetate (PubChem CID 19389477) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (5-acetyloxy-6-oxooxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-6-oxooxan-2-yl)methyl acetate
PubChem CID19389477
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(5-acetyloxy-6-oxooxan-2-yl)methyl acetate
SMILESCC(=O)OCC1CCC(OC(C)=O)C(=O)O1
InChIInChI=1S/C10H14O6/c1-6(11)14-5-8-3-4-9(10(13)16-8)15-7(2)12/h8-9H,3-5H2,1-2H3
InChIKeyDGZJQWDUWXDBJX-UHFFFAOYSA-N
XLogP0.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-acetyloxy-6-oxooxan-2-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-6-oxooxan-2-yl)methyl acetate (CID 19389477) is (5-acetyloxy-6-oxooxan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-6-oxooxan-2-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-6-oxooxan-2-yl)methyl acetate is CC(=O)OCC1CCC(OC(C)=O)C(=O)O1.
What is the InChIKey of (5-acetyloxy-6-oxooxan-2-yl)methyl acetate?
The InChIKey is DGZJQWDUWXDBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-6(11)14-5-8-3-4-9(10(13)16-8)15-7(2)12/h8-9H,3-5H2,1-2H3.
What are the key properties of (5-acetyloxy-6-oxooxan-2-yl)methyl acetate?
(5-acetyloxy-6-oxooxan-2-yl)methyl acetate has a molecular weight of 230.22 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-6-oxooxan-2-yl)methyl acetate is sourced from PubChem (CID 19389477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).