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

C15H22BrClO2 — CID 102259023

IUPAC(1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol
SMILESCC1(C)C(Br)=C[C@H](O)[C@]2(C)O[C@@H]3C[C@]12CC[C@]3(C)Cl
InChIInChI=1S/C15H22BrClO2/c1-12(2)9(16)7-10(18)14(4)15(12)6-5-13(3,17)11(8-15)19-14/h7,10-11,18H,5-6,8H2,1-4H3/t10-,11+,13-,14-,15+/m0/s1
InChIKeyDQGHGRXDZHRTFQ-FONWIUJUSA-N
MW349.70 g/mol
LogP3.99
Rot. Bonds

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

(1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol (PubChem CID 102259023) has the molecular formula C15H22BrClO2 and a molecular weight of 349.70 g/mol. Its IUPAC name is (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol.

Molecular Properties

Compound Name(1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol
PubChem CID102259023
Molecular FormulaC15H22BrClO2
Molecular Weight349.70 g/mol
Exact Mass348.05
IUPAC Name(1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol
SMILESCC1(C)C(Br)=C[C@H](O)[C@]2(C)O[C@@H]3C[C@]12CC[C@]3(C)Cl
InChIInChI=1S/C15H22BrClO2/c1-12(2)9(16)7-10(18)14(4)15(12)6-5-13(3,17)11(8-15)19-14/h7,10-11,18H,5-6,8H2,1-4H3/t10-,11+,13-,14-,15+/m0/s1
InChIKeyDQGHGRXDZHRTFQ-FONWIUJUSA-N
XLogP3.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol?
The IUPAC name of (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol (CID 102259023) is (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol.
What is the SMILES notation for (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol?
The canonical SMILES for (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol is CC1(C)C(Br)=C[C@H](O)[C@]2(C)O[C@@H]3C[C@]12CC[C@]3(C)Cl.
What is the InChIKey of (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol?
The InChIKey is DQGHGRXDZHRTFQ-FONWIUJUSA-N. The full InChI is InChI=1S/C15H22BrClO2/c1-12(2)9(16)7-10(18)14(4)15(12)6-5-13(3,17)11(8-15)19-14/h7,10-11,18H,5-6,8H2,1-4H3/t10-,11+,13-,14-,15+/m0/s1.
What are the key properties of (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol?
(1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol has a molecular weight of 349.70 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,8R,9S)-3-bromo-9-chloro-2,2,6,9-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-3-en-5-ol is sourced from PubChem (CID 102259023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).