methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate

C13H16O5S — CID 124924078

IUPACmethyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H]3[C@@H]1C=C[C@H]3C[C@H]2OS(C)(=O)=O
InChIInChI=1S/C13H16O5S/c1-17-13(14)9-6-10-11(18-19(2,15)16)5-7-3-4-8(9)12(7)10/h3-4,6-8,10-12H,5H2,1-2H3/t7-,8+,10+,11+,12+/m0/s1
InChIKeyNPCOZSPTTNSKPU-RULNCXCMSA-N
MW284.33 g/mol
LogP0.88
Rot. Bonds3

About methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate

methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate (PubChem CID 124924078) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
PubChem CID124924078
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Namemethyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2[C@H]3[C@@H]1C=C[C@H]3C[C@H]2OS(C)(=O)=O
InChIInChI=1S/C13H16O5S/c1-17-13(14)9-6-10-11(18-19(2,15)16)5-7-3-4-8(9)12(7)10/h3-4,6-8,10-12H,5H2,1-2H3/t7-,8+,10+,11+,12+/m0/s1
InChIKeyNPCOZSPTTNSKPU-RULNCXCMSA-N
XLogP0.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
The IUPAC name of methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate (CID 124924078) is methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
The canonical SMILES for methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate is COC(=O)C1=C[C@H]2[C@H]3[C@@H]1C=C[C@H]3C[C@H]2OS(C)(=O)=O.
What is the InChIKey of methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
The InChIKey is NPCOZSPTTNSKPU-RULNCXCMSA-N. The full InChI is InChI=1S/C13H16O5S/c1-17-13(14)9-6-10-11(18-19(2,15)16)5-7-3-4-8(9)12(7)10/h3-4,6-8,10-12H,5H2,1-2H3/t7-,8+,10+,11+,12+/m0/s1.
What are the key properties of methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate?
methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate has a molecular weight of 284.33 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate is sourced from PubChem (CID 124924078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).