5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

C20H33BrO — CID 73196954

IUPAC5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
SMILESCC12CCC3C(C)(C)C(Br)CCC3(C)C1CCC1(C)OC1C2
InChIInChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3
InChIKeyXGMCPPZMRUYEQT-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.95
Rot. Bonds

About 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (PubChem CID 73196954) has the molecular formula C20H33BrO and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane.

Molecular Properties

Compound Name5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
PubChem CID73196954
Molecular FormulaC20H33BrO
Molecular Weight369.39 g/mol
Exact Mass368.17
IUPAC Name5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
SMILESCC12CCC3C(C)(C)C(Br)CCC3(C)C1CCC1(C)OC1C2
InChIInChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3
InChIKeyXGMCPPZMRUYEQT-UHFFFAOYSA-N
XLogP5.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The IUPAC name of 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (CID 73196954) is 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane.
What is the SMILES notation for 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The canonical SMILES for 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane is CC12CCC3C(C)(C)C(Br)CCC3(C)C1CCC1(C)OC1C2.
What is the InChIKey of 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The InChIKey is XGMCPPZMRUYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO/c1-17(2)13-6-9-18(3)12-16-20(5,22-16)11-7-14(18)19(13,4)10-8-15(17)21/h13-16H,6-12H2,1-5H3.
What are the key properties of 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane has a molecular weight of 369.39 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane is sourced from PubChem (CID 73196954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).