(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate

C16H22O6 — CID 71205229

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
SMILESCC(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C16H22O6/c1-7(2)13(17)22-16(3,4)15(19)21-11-8-5-9-10(6-8)14(18)20-12(9)11/h7-12H,5-6H2,1-4H3
InChIKeyWPMPKQOAKVNCNH-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.46
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate (PubChem CID 71205229) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
PubChem CID71205229
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
SMILESCC(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C16H22O6/c1-7(2)13(17)22-16(3,4)15(19)21-11-8-5-9-10(6-8)14(18)20-12(9)11/h7-12H,5-6H2,1-4H3
InChIKeyWPMPKQOAKVNCNH-UHFFFAOYSA-N
XLogP1.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.46
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-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate (CID 71205229) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate is CC(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate?
The InChIKey is WPMPKQOAKVNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-7(2)13(17)22-16(3,4)15(19)21-11-8-5-9-10(6-8)14(18)20-12(9)11/h7-12H,5-6H2,1-4H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate has a molecular weight of 310.35 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate is sourced from PubChem (CID 71205229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).