[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate

C10H16O5S — CID 20638240

IUPAC[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate
SMILESCC1(C)C2CC[C@@]1(COS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15-16(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7?,10-/m1/s1
InChIKeyRXXCQIORIHDSAU-OMNKOJBGSA-N
MW248.30 g/mol
LogP1.20
Rot. Bonds3

About [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate

[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate (PubChem CID 20638240) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate
PubChem CID20638240
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate
SMILESCC1(C)C2CC[C@@]1(COS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15-16(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7?,10-/m1/s1
InChIKeyRXXCQIORIHDSAU-OMNKOJBGSA-N
XLogP1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate?
The IUPAC name of [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate (CID 20638240) is [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate.
What is the SMILES notation for [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate?
The canonical SMILES for [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate is CC1(C)C2CC[C@@]1(COS(=O)(=O)O)C(=O)C2.
What is the InChIKey of [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate?
The InChIKey is RXXCQIORIHDSAU-OMNKOJBGSA-N. The full InChI is InChI=1S/C10H16O5S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15-16(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7?,10-/m1/s1.
What are the key properties of [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate?
[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate has a molecular weight of 248.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl hydrogen sulfate is sourced from PubChem (CID 20638240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).