(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

C20H33BrO — CID 15512039

IUPAC(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
SMILESCC1(C)[C@@H](Br)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@H]3O[C@@]3(C)CC[C@@H]12
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/t13-,14-,15-,16+,18-,19-,20-/m0/s1
InChIKeyXGMCPPZMRUYEQT-XLXYOEISSA-N
MW369.39 g/mol
LogP5.95
Rot. Bonds

About (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane

(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (PubChem CID 15512039) has the molecular formula C20H33BrO and a molecular weight of 369.39 g/mol. Its IUPAC name is (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane.

Molecular Properties

Compound Name(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
PubChem CID15512039
Molecular FormulaC20H33BrO
Molecular Weight369.39 g/mol
Exact Mass368.17
IUPAC Name(1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane
SMILESCC1(C)[C@@H](Br)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@H]3O[C@@]3(C)CC[C@@H]12
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/t13-,14-,15-,16+,18-,19-,20-/m0/s1
InChIKeyXGMCPPZMRUYEQT-XLXYOEISSA-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'}

Analyze (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The IUPAC name of (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane (CID 15512039) is (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane.
What is the SMILES notation for (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The canonical SMILES for (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane is CC1(C)[C@@H](Br)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@H]3O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
The InChIKey is XGMCPPZMRUYEQT-XLXYOEISSA-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/t13-,14-,15-,16+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane?
(1S,2R,5S,7R,10S,12R,14S)-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 (1S,2R,5S,7R,10S,12R,14S)-5-bromo-2,6,6,10,14-pentamethyl-13-oxatetracyclo[8.6.0.02,7.012,14]hexadecane is sourced from PubChem (CID 15512039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).