[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate

C10H16O4S — CID 170157458

IUPAC[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@]1(OS(C)(=O)=O)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyWCIWAEVXQSYRML-XCBNKYQSSA-N
MW232.30 g/mol
LogP1.11
Rot. Bonds2

About [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate

[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate (PubChem CID 170157458) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
PubChem CID170157458
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@]1(OS(C)(=O)=O)C(=O)C2
InChIInChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
InChIKeyWCIWAEVXQSYRML-XCBNKYQSSA-N
XLogP1.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
The IUPAC name of [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate (CID 170157458) is [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate.
What is the SMILES notation for [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
The canonical SMILES for [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate is CC1(C)[C@@H]2CC[C@]1(OS(C)(=O)=O)C(=O)C2.
What is the InChIKey of [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
The InChIKey is WCIWAEVXQSYRML-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)7-4-5-10(9,8(11)6-7)14-15(3,12)13/h7H,4-6H2,1-3H3/t7-,10+/m1/s1.
What are the key properties of [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate?
[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate has a molecular weight of 232.30 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl] methanesulfonate is sourced from PubChem (CID 170157458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).