[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C14H21BrO5S — CID 71310042

IUPAC[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OC[C@@H]1O[C@@H]1CBr)C(=O)C2
InChIInChI=1S/C14H21BrO5S/c1-13(2)9-3-4-14(13,12(16)5-9)8-21(17,18)19-7-11-10(6-15)20-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1
InChIKeyWVJLXXFXEMGBCM-NJBDSQKTSA-N
MW381.29 g/mol
LogP1.89
Rot. Bonds6

About [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 71310042) has the molecular formula C14H21BrO5S and a molecular weight of 381.29 g/mol. Its IUPAC name is [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID71310042
Molecular FormulaC14H21BrO5S
Molecular Weight381.29 g/mol
Exact Mass380.03
IUPAC Name[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OC[C@@H]1O[C@@H]1CBr)C(=O)C2
InChIInChI=1S/C14H21BrO5S/c1-13(2)9-3-4-14(13,12(16)5-9)8-21(17,18)19-7-11-10(6-15)20-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1
InChIKeyWVJLXXFXEMGBCM-NJBDSQKTSA-N
XLogP1.89
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 71310042) is [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OC[C@@H]1O[C@@H]1CBr)C(=O)C2.
What is the InChIKey of [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is WVJLXXFXEMGBCM-NJBDSQKTSA-N. The full InChI is InChI=1S/C14H21BrO5S/c1-13(2)9-3-4-14(13,12(16)5-9)8-21(17,18)19-7-11-10(6-15)20-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1.
What are the key properties of [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
[(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 381.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(bromomethyl)oxiran-2-yl]methyl [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 71310042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).