[(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol

C24H34BrNO5S — CID 11049698

IUPAC[(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)[C@@H]2Br.C[C@H]1[C@H]2Cc3cc(O)ccc3[C@]1(C)CC[NH2+]2
InChIInChI=1S/C14H19NO.C10H15BrO4S/c1-9-13-8-10-7-11(16)3-4-12(10)14(9,2)5-6-15-13;1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3;6-7H,3-5H2,1-2H3,(H,13,14,15)/t9-,13+,14+;6-,7-,10-/m01/s1
InChIKeyWVWPPBMDZNOWJG-ZYALOYKNSA-N
MW528.51 g/mol
LogP2.48
Rot. Bonds2

About [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol

[(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol (PubChem CID 11049698) has the molecular formula C24H34BrNO5S and a molecular weight of 528.51 g/mol. Its IUPAC name is [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol.

Molecular Properties

Compound Name[(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
PubChem CID11049698
Molecular FormulaC24H34BrNO5S
Molecular Weight528.51 g/mol
Exact Mass527.13
IUPAC Name[(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)[C@@H]2Br.C[C@H]1[C@H]2Cc3cc(O)ccc3[C@]1(C)CC[NH2+]2
InChIInChI=1S/C14H19NO.C10H15BrO4S/c1-9-13-8-10-7-11(16)3-4-12(10)14(9,2)5-6-15-13;1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3;6-7H,3-5H2,1-2H3,(H,13,14,15)/t9-,13+,14+;6-,7-,10-/m01/s1
InChIKeyWVWPPBMDZNOWJG-ZYALOYKNSA-N
XLogP2.48
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol?
The IUPAC name of [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol (CID 11049698) is [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol.
What is the SMILES notation for [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol?
The canonical SMILES for [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)[C@@H]2Br.C[C@H]1[C@H]2Cc3cc(O)ccc3[C@]1(C)CC[NH2+]2.
What is the InChIKey of [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol?
The InChIKey is WVWPPBMDZNOWJG-ZYALOYKNSA-N. The full InChI is InChI=1S/C14H19NO.C10H15BrO4S/c1-9-13-8-10-7-11(16)3-4-12(10)14(9,2)5-6-15-13;1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3;6-7H,3-5H2,1-2H3,(H,13,14,15)/t9-,13+,14+;6-,7-,10-/m01/s1.
What are the key properties of [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol?
[(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol has a molecular weight of 528.51 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;(1R,9R,13R)-1,13-dimethyl-10-azoniatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol is sourced from PubChem (CID 11049698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).