3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane

C16H24BrClO2 — CID 162800914

IUPAC3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane
SMILESCC1(Cl)CC2OCC3CC4OC4(C)C2(CC1Br)C3(C)C
InChIInChI=1S/C16H24BrClO2/c1-13(2)9-5-11-15(4,20-11)16(13)6-10(17)14(3,18)7-12(16)19-8-9/h9-12H,5-8H2,1-4H3
InChIKeyJKOIMVRTLOYHBH-UHFFFAOYSA-N
MW363.72 g/mol
LogP4.13
Rot. Bonds

About 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane

3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane (PubChem CID 162800914) has the molecular formula C16H24BrClO2 and a molecular weight of 363.72 g/mol. Its IUPAC name is 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane.

Molecular Properties

Compound Name3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane
PubChem CID162800914
Molecular FormulaC16H24BrClO2
Molecular Weight363.72 g/mol
Exact Mass362.06
IUPAC Name3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane
SMILESCC1(Cl)CC2OCC3CC4OC4(C)C2(CC1Br)C3(C)C
InChIInChI=1S/C16H24BrClO2/c1-13(2)9-5-11-15(4,20-11)16(13)6-10(17)14(3,18)7-12(16)19-8-9/h9-12H,5-8H2,1-4H3
InChIKeyJKOIMVRTLOYHBH-UHFFFAOYSA-N
XLogP4.13
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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,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,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
(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
3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 72745630
4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undecan-3-ol
CID 558901
4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 73193676
2-chloro-2,5,5-trimethylbicyclo[2.2.1]heptane
CID 593804
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
(1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl)methanol
CID 86256502
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165915
(4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane
CID 23424643

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane?
The IUPAC name of 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane (CID 162800914) is 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane.
What is the SMILES notation for 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane?
The canonical SMILES for 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane is CC1(Cl)CC2OCC3CC4OC4(C)C2(CC1Br)C3(C)C.
What is the InChIKey of 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane?
The InChIKey is JKOIMVRTLOYHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClO2/c1-13(2)9-5-11-15(4,20-11)16(13)6-10(17)14(3,18)7-12(16)19-8-9/h9-12H,5-8H2,1-4H3.
What are the key properties of 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane?
3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane has a molecular weight of 363.72 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-4,13,14,14-tetramethyl-7,12-dioxatetracyclo[7.4.1.01,6.011,13]tetradecane is sourced from PubChem (CID 162800914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).