(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one

C14H20Br2O3Si — CID 11774576

IUPAC(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one
SMILESC[Si](C)(C)O[C@@]12CCCC[C@@H]1[C@@H]1OC(=O)[C@@]2(Br)C=C1Br
InChIInChI=1S/C14H20Br2O3Si/c1-20(2,3)19-14-7-5-4-6-9(14)11-10(15)8-13(14,16)12(17)18-11/h8-9,11H,4-7H2,1-3H3/t9-,11+,13+,14+/m1/s1
InChIKeyDGKDWHPBSKHTMX-OJDJGZDQSA-N
MW424.21 g/mol
LogP4.12
Rot. Bonds2

About (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one

(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one (PubChem CID 11774576) has the molecular formula C14H20Br2O3Si and a molecular weight of 424.21 g/mol. Its IUPAC name is (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one.

Molecular Properties

Compound Name(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one
PubChem CID11774576
Molecular FormulaC14H20Br2O3Si
Molecular Weight424.21 g/mol
Exact Mass421.95
IUPAC Name(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one
SMILESC[Si](C)(C)O[C@@]12CCCC[C@@H]1[C@@H]1OC(=O)[C@@]2(Br)C=C1Br
InChIInChI=1S/C14H20Br2O3Si/c1-20(2,3)19-14-7-5-4-6-9(14)11-10(15)8-13(14,16)12(17)18-11/h8-9,11H,4-7H2,1-3H3/t9-,11+,13+,14+/m1/s1
InChIKeyDGKDWHPBSKHTMX-OJDJGZDQSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one with MolForge

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Launch Full Analysis

Related Compounds

(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)oxy-trimethylsilane
CID 53307531
(1R)-7-chloro-7-methyl-1-trimethylsilyloxybicyclo[3.2.0]heptan-6-one
CID 102498904
(2R)-3-bromo-2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-2H-furan-5-one
CID 139091540
(1S,6R)-8-(2-phenylethynyl)-8-trimethylsilyloxybicyclo[4.2.0]octan-7-one
CID 134922183
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
methyl (4S,4aR,8aR)-4-phenyl-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-2-carboxylate
CID 12072267
3,3-dimethyltricyclo[4.4.0.01,5]decan-4-one
CID 130029675
ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate
CID 10093310
ethyl 1-trimethylsilyloxybicyclo[4.1.0]heptane-7-carboxylate
CID 73192843
3a,7a-dibromo-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 101317594
6-trimethylsilyloxy-3-(1-trimethylsilyloxycyclopentyl)-3,4-dihydropyran-2-one
CID 15164074
trimethyl-[(3-phenyl-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[e]oxazin-9a-yl)oxy]silane
CID 14590234

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one?
The IUPAC name of (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one (CID 11774576) is (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one.
What is the SMILES notation for (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one?
The canonical SMILES for (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one is C[Si](C)(C)O[C@@]12CCCC[C@@H]1[C@@H]1OC(=O)[C@@]2(Br)C=C1Br.
What is the InChIKey of (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one?
The InChIKey is DGKDWHPBSKHTMX-OJDJGZDQSA-N. The full InChI is InChI=1S/C14H20Br2O3Si/c1-20(2,3)19-14-7-5-4-6-9(14)11-10(15)8-13(14,16)12(17)18-11/h8-9,11H,4-7H2,1-3H3/t9-,11+,13+,14+/m1/s1.
What are the key properties of (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one?
(1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one has a molecular weight of 424.21 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-1,12-dibromo-2-trimethylsilyloxy-9-oxatricyclo[6.2.2.02,7]dodec-11-en-10-one is sourced from PubChem (CID 11774576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).