(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate

C15H19BrO6 — CID 88899749

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
SMILESCC(OC(=O)CBr)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C15H19BrO6/c1-7(20-12(17)6-16)14(18)22-13-9-2-8-3-10(5-9)15(19)21-11(13)4-8/h7-11,13H,2-6H2,1H3
InChIKeyYAIHWVCDIXPGGA-UHFFFAOYSA-N
MW375.22 g/mol
LogP1.59
Rot. Bonds4

About (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate (PubChem CID 88899749) has the molecular formula C15H19BrO6 and a molecular weight of 375.22 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
PubChem CID88899749
Molecular FormulaC15H19BrO6
Molecular Weight375.22 g/mol
Exact Mass374.04
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
SMILESCC(OC(=O)CBr)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C15H19BrO6/c1-7(20-12(17)6-16)14(18)22-13-9-2-8-3-10(5-9)15(19)21-11(13)4-8/h7-11,13H,2-6H2,1H3
InChIKeyYAIHWVCDIXPGGA-UHFFFAOYSA-N
XLogP1.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate (CID 88899749) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate is CC(OC(=O)CBr)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate?
The InChIKey is YAIHWVCDIXPGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO6/c1-7(20-12(17)6-16)14(18)22-13-9-2-8-3-10(5-9)15(19)21-11(13)4-8/h7-11,13H,2-6H2,1H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate has a molecular weight of 375.22 g/mol, XLogP of 1.59, 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[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate is sourced from PubChem (CID 88899749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).