3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol

C15H22BrClO2 — CID 72745630

IUPAC3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESC=C1CC(O)C2OC3CC(C)(Cl)C(Br)CC13C2(C)C
InChIInChI=1S/C15H22BrClO2/c1-8-5-9(18)12-13(2,3)15(8)6-10(16)14(4,17)7-11(15)19-12/h9-12,18H,1,5-7H2,2-4H3
InChIKeyCVIAYTVVVURFBO-UHFFFAOYSA-N
MW349.70 g/mol
LogP3.64
Rot. Bonds

About 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol

3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol (PubChem CID 72745630) has the molecular formula C15H22BrClO2 and a molecular weight of 349.70 g/mol. Its IUPAC name is 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol.

Molecular Properties

Compound Name3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
PubChem CID72745630
Molecular FormulaC15H22BrClO2
Molecular Weight349.70 g/mol
Exact Mass348.05
IUPAC Name3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESC=C1CC(O)C2OC3CC(C)(Cl)C(Br)CC13C2(C)C
InChIInChI=1S/C15H22BrClO2/c1-8-5-9(18)12-13(2,3)15(8)6-10(16)14(4,17)7-11(15)19-12/h9-12,18H,1,5-7H2,2-4H3
InChIKeyCVIAYTVVVURFBO-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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'}

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Related Compounds

(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
(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
(6R,9R,10R)-10-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-ene
CID 14680655
(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
(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
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165915
4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undecan-3-ol
CID 558901
(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
(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
CID 102233552
(1R,3S,4S,6S,8S)-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-ol
CID 130991446
3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane
CID 162800914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol?
The IUPAC name of 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol (CID 72745630) is 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol.
What is the SMILES notation for 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol?
The canonical SMILES for 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol is C=C1CC(O)C2OC3CC(C)(Cl)C(Br)CC13C2(C)C.
What is the InChIKey of 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol?
The InChIKey is CVIAYTVVVURFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO2/c1-8-5-9(18)12-13(2,3)15(8)6-10(16)14(4,17)7-11(15)19-12/h9-12,18H,1,5-7H2,2-4H3.
What are the key properties of 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol?
3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol has a molecular weight of 349.70 g/mol, XLogP of 3.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol is sourced from PubChem (CID 72745630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).