(1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene

C16H24BrClO2 — CID 54597500

IUPAC(1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene
SMILESCO[C@H]1C=C(Br)C(C)(C)[C@@]23CC[C@](C)(Cl)[C@@H](C2)O[C@]13C
InChIInChI=1S/C16H24BrClO2/c1-13(2)10(17)8-11(19-5)15(4)16(13)7-6-14(3,18)12(9-16)20-15/h8,11-12H,6-7,9H2,1-5H3/t11-,12+,14-,15+,16+/m0/s1
InChIKeyQNMTWNMYZMLQNY-FHXAZYNBSA-N
MW363.72 g/mol
LogP4.65
Rot. Bonds1

About (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene

(1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene (PubChem CID 54597500) has the molecular formula C16H24BrClO2 and a molecular weight of 363.72 g/mol. Its IUPAC name is (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene.

Molecular Properties

Compound Name(1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene
PubChem CID54597500
Molecular FormulaC16H24BrClO2
Molecular Weight363.72 g/mol
Exact Mass362.06
IUPAC Name(1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene
SMILESCO[C@H]1C=C(Br)C(C)(C)[C@@]23CC[C@](C)(Cl)[C@@H](C2)O[C@]13C
InChIInChI=1S/C16H24BrClO2/c1-13(2)10(17)8-11(19-5)15(4)16(13)7-6-14(3,18)12(9-16)20-15/h8,11-12H,6-7,9H2,1-5H3/t11-,12+,14-,15+,16+/m0/s1
InChIKeyQNMTWNMYZMLQNY-FHXAZYNBSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene?
The IUPAC name of (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene (CID 54597500) is (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene.
What is the SMILES notation for (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene?
The canonical SMILES for (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene is CO[C@H]1C=C(Br)C(C)(C)[C@@]23CC[C@](C)(Cl)[C@@H](C2)O[C@]13C.
What is the InChIKey of (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene?
The InChIKey is QNMTWNMYZMLQNY-FHXAZYNBSA-N. The full InChI is InChI=1S/C16H24BrClO2/c1-13(2)10(17)8-11(19-5)15(4)16(13)7-6-14(3,18)12(9-16)20-15/h8,11-12H,6-7,9H2,1-5H3/t11-,12+,14-,15+,16+/m0/s1.
What are the key properties of (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene?
(1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene has a molecular weight of 363.72 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8R,9S)-3-bromo-9-chloro-5-methoxy-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-ene is sourced from PubChem (CID 54597500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).