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

C12H15BrO4 — CID 88899730

IUPAC(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
SMILESO=C(CBr)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C12H15BrO4/c13-5-10(14)17-11-7-1-6-2-8(4-7)12(15)16-9(11)3-6/h6-9,11H,1-5H2
InChIKeyVHBAHUQZNRLIBU-UHFFFAOYSA-N
MW303.15 g/mol
LogP1.65
Rot. Bonds2

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

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate (PubChem CID 88899730) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
PubChem CID88899730
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
SMILESO=C(CBr)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C12H15BrO4/c13-5-10(14)17-11-7-1-6-2-8(4-7)12(15)16-9(11)3-6/h6-9,11H,1-5H2
InChIKeyVHBAHUQZNRLIBU-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate with MolForge

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Related Compounds

(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoropropanoate
CID 70331697
(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromo-2,2-difluoroacetate
CID 70331700
(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 5-bromo-4,4,5,5-tetrafluoropentanoate
CID 88273886
2-[(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2,2-difluoropropanoate
CID 121370961
(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-difluoroacetate
CID 129015310
2-Hydroxy-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 12754092
2-(Chloromethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 89393682
(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) propanoate
CID 58051882
(5-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
CID 58143111
(3-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
CID 58143114
(3,5-Dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
CID 58143152
(5-Oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) hypobromite
CID 68232024

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate (CID 88899730) is (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate is O=C(CBr)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate?
The InChIKey is VHBAHUQZNRLIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c13-5-10(14)17-11-7-1-6-2-8(4-7)12(15)16-9(11)3-6/h6-9,11H,1-5H2.
What are the key properties of (5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate?
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate has a molecular weight of 303.15 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-bromoacetate is sourced from PubChem (CID 88899730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).