(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane

C15H22BrClO — CID 162848416

IUPAC(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane
SMILESC=C1CC[C@@H]2O[C@@H]3C[C@](C)(Cl)[C@@H](Br)C[C@]13C2(C)C
InChIInChI=1S/C15H22BrClO/c1-9-5-6-11-13(2,3)15(9)7-10(16)14(4,17)8-12(15)18-11/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+,14-,15-/m0/s1
InChIKeyLRYORSJIDYKJNR-QIRZIZBZSA-N
MW333.70 g/mol
LogP4.67
Rot. Bonds

About (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane

(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane (PubChem CID 162848416) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane.

Molecular Properties

Compound Name(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane
PubChem CID162848416
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane
SMILESC=C1CC[C@@H]2O[C@@H]3C[C@](C)(Cl)[C@@H](Br)C[C@]13C2(C)C
InChIInChI=1S/C15H22BrClO/c1-9-5-6-11-13(2,3)15(9)7-10(16)14(4,17)8-12(15)18-11/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+,14-,15-/m0/s1
InChIKeyLRYORSJIDYKJNR-QIRZIZBZSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane with MolForge

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Related Compounds

3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 72745630
(4R,6R,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 162941405
(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 23424643
(1R,6S,8S)-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodec-2-ene
CID 10353343
(6R,9R,10R)-10-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-ene
CID 14680655
(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol
CID 162898664
(1R,5R)-1-chloro-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
CID 14321803
3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane
CID 162800914
(4R,6S,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 163006435
(1R,1'R,2R,4R,4'S,5'S,6S)-4,4'-dibromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-cyclohexane]-1'-ol
CID 163191460
(1R,3S,4S,8R,11R)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodec-9-en-11-ol
CID 163056142
4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 73193676

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane?
The IUPAC name of (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane (CID 162848416) is (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane.
What is the SMILES notation for (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane?
The canonical SMILES for (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane is C=C1CC[C@@H]2O[C@@H]3C[C@](C)(Cl)[C@@H](Br)C[C@]13C2(C)C.
What is the InChIKey of (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane?
The InChIKey is LRYORSJIDYKJNR-QIRZIZBZSA-N. The full InChI is InChI=1S/C15H22BrClO/c1-9-5-6-11-13(2,3)15(9)7-10(16)14(4,17)8-12(15)18-11/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+,14-,15-/m0/s1.
What are the key properties of (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane?
(1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane has a molecular weight of 333.70 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,8S)-3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecane is sourced from PubChem (CID 162848416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).