methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C18H24O6S — CID 25033696

IUPACmethyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)CC[C@@]1(C)O2
InChIInChI=1S/C18H24O6S/c1-12-5-7-13(8-6-12)25(20,21)23-11-14-15(16(19)22-4)18(3)10-9-17(14,2)24-18/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,17+,18-/m1/s1
InChIKeyWWYBLBJMWSHIIJ-MXSMSXNCSA-N
MW368.45 g/mol
LogP2.45
Rot. Bonds5

About methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 25033696) has the molecular formula C18H24O6S and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID25033696
Molecular FormulaC18H24O6S
Molecular Weight368.45 g/mol
Exact Mass368.13
IUPAC Namemethyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)CC[C@@]1(C)O2
InChIInChI=1S/C18H24O6S/c1-12-5-7-13(8-6-12)25(20,21)23-11-14-15(16(19)22-4)18(3)10-9-17(14,2)24-18/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,17+,18-/m1/s1
InChIKeyWWYBLBJMWSHIIJ-MXSMSXNCSA-N
XLogP2.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 25033696) is methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@]2(C)CC[C@@]1(C)O2.
What is the InChIKey of methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WWYBLBJMWSHIIJ-MXSMSXNCSA-N. The full InChI is InChI=1S/C18H24O6S/c1-12-5-7-13(8-6-12)25(20,21)23-11-14-15(16(19)22-4)18(3)10-9-17(14,2)24-18/h5-8,14-15H,9-11H2,1-4H3/t14-,15+,17+,18-/m1/s1.
What are the key properties of methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,4S)-1,4-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 25033696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).