[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate

C12H15BrO6 — CID 89180518

IUPAC[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate
SMILESCC1(C)O[C@H]2[C@H]3C[C@@](OC(=O)CBr)(C[C@H]2O1)C(=O)O3
InChIInChI=1S/C12H15BrO6/c1-11(2)17-7-4-12(18-8(14)5-13)3-6(9(7)19-11)16-10(12)15/h6-7,9H,3-5H2,1-2H3/t6-,7-,9+,12-/m1/s1
InChIKeyQFIMLPNKOBXEAK-PNFUHCLESA-N
MW335.15 g/mol
LogP0.90
Rot. Bonds2

About [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate

[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate (PubChem CID 89180518) has the molecular formula C12H15BrO6 and a molecular weight of 335.15 g/mol. Its IUPAC name is [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate.

Molecular Properties

Compound Name[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate
PubChem CID89180518
Molecular FormulaC12H15BrO6
Molecular Weight335.15 g/mol
Exact Mass334.01
IUPAC Name[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate
SMILESCC1(C)O[C@H]2[C@H]3C[C@@](OC(=O)CBr)(C[C@H]2O1)C(=O)O3
InChIInChI=1S/C12H15BrO6/c1-11(2)17-7-4-12(18-8(14)5-13)3-6(9(7)19-11)16-10(12)15/h6-7,9H,3-5H2,1-2H3/t6-,7-,9+,12-/m1/s1
InChIKeyQFIMLPNKOBXEAK-PNFUHCLESA-N
XLogP0.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate?
The IUPAC name of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate (CID 89180518) is [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate.
What is the SMILES notation for [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate?
The canonical SMILES for [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate is CC1(C)O[C@H]2[C@H]3C[C@@](OC(=O)CBr)(C[C@H]2O1)C(=O)O3.
What is the InChIKey of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate?
The InChIKey is QFIMLPNKOBXEAK-PNFUHCLESA-N. The full InChI is InChI=1S/C12H15BrO6/c1-11(2)17-7-4-12(18-8(14)5-13)3-6(9(7)19-11)16-10(12)15/h6-7,9H,3-5H2,1-2H3/t6-,7-,9+,12-/m1/s1.
What are the key properties of [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate?
[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate has a molecular weight of 335.15 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate is sourced from PubChem (CID 89180518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).