(4,5,6-triacetyloxyoxepan-2-yl)methyl acetate

C15H22O9 — CID 603480

IUPAC(4,5,6-triacetyloxyoxepan-2-yl)methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CO1
InChIInChI=1S/C15H22O9/c1-8(16)20-6-12-5-13(22-9(2)17)15(24-11(4)19)14(7-21-12)23-10(3)18/h12-15H,5-7H2,1-4H3
InChIKeyRGTRMRXITDAHTQ-UHFFFAOYSA-N
MW346.33 g/mol
LogP0.13
Rot. Bonds5

About (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate

(4,5,6-triacetyloxyoxepan-2-yl)methyl acetate (PubChem CID 603480) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5,6-triacetyloxyoxepan-2-yl)methyl acetate
PubChem CID603480
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(4,5,6-triacetyloxyoxepan-2-yl)methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CO1
InChIInChI=1S/C15H22O9/c1-8(16)20-6-12-5-13(22-9(2)17)15(24-11(4)19)14(7-21-12)23-10(3)18/h12-15H,5-7H2,1-4H3
InChIKeyRGTRMRXITDAHTQ-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
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 (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate?
The IUPAC name of (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate (CID 603480) is (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate.
What is the SMILES notation for (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate?
The canonical SMILES for (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate is CC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)CO1.
What is the InChIKey of (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate?
The InChIKey is RGTRMRXITDAHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c1-8(16)20-6-12-5-13(22-9(2)17)15(24-11(4)19)14(7-21-12)23-10(3)18/h12-15H,5-7H2,1-4H3.
What are the key properties of (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate?
(4,5,6-triacetyloxyoxepan-2-yl)methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-triacetyloxyoxepan-2-yl)methyl acetate is sourced from PubChem (CID 603480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).