3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol

C15H21Br2ClO2 — CID 163127573

IUPAC3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol
SMILESCC1=CC(O)C2(Br)OC3CC(C)(Cl)C(Br)CC13C2(C)C
InChIInChI=1S/C15H21Br2ClO2/c1-8-5-10(19)15(17)12(2,3)14(8)6-9(16)13(4,18)7-11(14)20-15/h5,9-11,19H,6-7H2,1-4H3
InChIKeyDXEYHWFMHUQAKH-UHFFFAOYSA-N
MW428.59 g/mol
LogP4.36
Rot. Bonds

About 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol

3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol (PubChem CID 163127573) has the molecular formula C15H21Br2ClO2 and a molecular weight of 428.59 g/mol. Its IUPAC name is 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol.

Molecular Properties

Compound Name3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol
PubChem CID163127573
Molecular FormulaC15H21Br2ClO2
Molecular Weight428.59 g/mol
Exact Mass425.96
IUPAC Name3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol
SMILESCC1=CC(O)C2(Br)OC3CC(C)(Cl)C(Br)CC13C2(C)C
InChIInChI=1S/C15H21Br2ClO2/c1-8-5-10(19)15(17)12(2,3)14(8)6-9(16)13(4,18)7-11(14)20-15/h5,9-11,19H,6-7H2,1-4H3
InChIKeyDXEYHWFMHUQAKH-UHFFFAOYSA-N
XLogP4.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol 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 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol?
The IUPAC name of 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol (CID 163127573) is 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol.
What is the SMILES notation for 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol?
The canonical SMILES for 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol is CC1=CC(O)C2(Br)OC3CC(C)(Cl)C(Br)CC13C2(C)C.
What is the InChIKey of 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol?
The InChIKey is DXEYHWFMHUQAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2ClO2/c1-8-5-10(19)15(17)12(2,3)14(8)6-9(16)13(4,18)7-11(14)20-15/h5,9-11,19H,6-7H2,1-4H3.
What are the key properties of 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol?
3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol has a molecular weight of 428.59 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-10-en-9-ol is sourced from PubChem (CID 163127573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).