[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

C17H24O5S — CID 11724822

IUPAC[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCOC1(OC)[C@H]2CC[C@H](C2)[C@@]1(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O5S/c1-12-5-9-15(10-6-12)23(18,19)22-16(2)13-7-8-14(11-13)17(16,20-3)21-4/h5-6,9-10,13-14H,7-8,11H2,1-4H3/t13-,14+,16-/m1/s1
InChIKeyYDFNGCDSKBQUFK-IJEWVQPXSA-N
MW340.44 g/mol
LogP2.88
Rot. Bonds5

About [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (PubChem CID 11724822) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
PubChem CID11724822
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCOC1(OC)[C@H]2CC[C@H](C2)[C@@]1(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O5S/c1-12-5-9-15(10-6-12)23(18,19)22-16(2)13-7-8-14(11-13)17(16,20-3)21-4/h5-6,9-10,13-14H,7-8,11H2,1-4H3/t13-,14+,16-/m1/s1
InChIKeyYDFNGCDSKBQUFK-IJEWVQPXSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (CID 11724822) is [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is COC1(OC)[C@H]2CC[C@H](C2)[C@@]1(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The InChIKey is YDFNGCDSKBQUFK-IJEWVQPXSA-N. The full InChI is InChI=1S/C17H24O5S/c1-12-5-9-15(10-6-12)23(18,19)22-16(2)13-7-8-14(11-13)17(16,20-3)21-4/h5-6,9-10,13-14H,7-8,11H2,1-4H3/t13-,14+,16-/m1/s1.
What are the key properties of [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
[(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate has a molecular weight of 340.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-3,3-dimethoxy-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11724822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).