methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate

C26H28F3NO9S2 — CID 131739220

IUPACmethyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)C)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H28F3NO9S2/c1-15(2)18-6-4-5-17(10-18)12-30-21-14-40(33,34)13-19(23(21)38-25(30)32)9-16-7-8-22(20(11-16)24(31)37-3)39-41(35,36)26(27,28)29/h4-8,10-11,15,19,21,23H,9,12-14H2,1-3H3/t19-,21+,23+/m1/s1
InChIKeyOCGZCZPRMFRETN-NWSQWKLXSA-N
MW619.64 g/mol
LogP3.80
Rot. Bonds8

About methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate

methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 131739220) has the molecular formula C26H28F3NO9S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID131739220
Molecular FormulaC26H28F3NO9S2
Molecular Weight619.64 g/mol
Exact Mass619.12
IUPAC Namemethyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)C)c2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H28F3NO9S2/c1-15(2)18-6-4-5-17(10-18)12-30-21-14-40(33,34)13-19(23(21)38-25(30)32)9-16-7-8-22(20(11-16)24(31)37-3)39-41(35,36)26(27,28)29/h4-8,10-11,15,19,21,23H,9,12-14H2,1-3H3/t19-,21+,23+/m1/s1
InChIKeyOCGZCZPRMFRETN-NWSQWKLXSA-N
XLogP3.80
TPSA133.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate (CID 131739220) is methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(C[C@@H]2CS(=O)(=O)C[C@H]3[C@H]2OC(=O)N3Cc2cccc(C(C)C)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is OCGZCZPRMFRETN-NWSQWKLXSA-N. The full InChI is InChI=1S/C26H28F3NO9S2/c1-15(2)18-6-4-5-17(10-18)12-30-21-14-40(33,34)13-19(23(21)38-25(30)32)9-16-7-8-22(20(11-16)24(31)37-3)39-41(35,36)26(27,28)29/h4-8,10-11,15,19,21,23H,9,12-14H2,1-3H3/t19-,21+,23+/m1/s1.
What are the key properties of methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 619.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3aR,7S,7aS)-2,5,5-trioxo-3-[(3-propan-2-ylphenyl)methyl]-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]oxazol-7-yl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 131739220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).