ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate

C14H15F3O6S — CID 173489747

IUPACethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@@H]1C
InChIInChI=1S/C14H15F3O6S/c1-3-21-13(18)11-7-22-12-6-9(4-5-10(12)8(11)2)23-24(19,20)14(15,16)17/h4-6,8,11H,3,7H2,1-2H3/t8-,11+/m0/s1
InChIKeyLTYJQIZPZLTEBT-GZMMTYOYSA-N
MW368.33 g/mol
LogP2.59
Rot. Bonds4

About ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate

ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 173489747) has the molecular formula C14H15F3O6S and a molecular weight of 368.33 g/mol. Its IUPAC name is ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID173489747
Molecular FormulaC14H15F3O6S
Molecular Weight368.33 g/mol
Exact Mass368.05
IUPAC Nameethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@@H]1C
InChIInChI=1S/C14H15F3O6S/c1-3-21-13(18)11-7-22-12-6-9(4-5-10(12)8(11)2)23-24(19,20)14(15,16)17/h4-6,8,11H,3,7H2,1-2H3/t8-,11+/m0/s1
InChIKeyLTYJQIZPZLTEBT-GZMMTYOYSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate (CID 173489747) is ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)[C@@H]1COc2cc(OS(=O)(=O)C(F)(F)F)ccc2[C@@H]1C.
What is the InChIKey of ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is LTYJQIZPZLTEBT-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H15F3O6S/c1-3-21-13(18)11-7-22-12-6-9(4-5-10(12)8(11)2)23-24(19,20)14(15,16)17/h4-6,8,11H,3,7H2,1-2H3/t8-,11+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 368.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 173489747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).