[(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium

C27H31F3NO15S2+ — CID 164666394

IUPAC[(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium
SMILESCOC(=O)[C@@]1([S+](OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H31F3NO15S2/c1-13-7-9-18(10-8-13)47(46-48(38,39)27(28,29)30)26(24(36)40-6)11-19-21(31(14(2)32)25(37)44-19)23(45-26)22(43-17(5)35)20(42-16(4)34)12-41-15(3)33/h7-10,19-23H,11-12H2,1-6H3/q+1/t19-,20-,21-,22-,23?,26+,47?/m1/s1
InChIKeyGUYRTUBWPQZXHC-XHBWQWRCSA-N
MW730.66 g/mol
LogP1.57
Rot. Bonds11

About [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium

[(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium (PubChem CID 164666394) has the molecular formula C27H31F3NO15S2+ and a molecular weight of 730.66 g/mol. Its IUPAC name is [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium.

Molecular Properties

Compound Name[(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium
PubChem CID164666394
Molecular FormulaC27H31F3NO15S2+
Molecular Weight730.66 g/mol
Exact Mass730.11
IUPAC Name[(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium
SMILESCOC(=O)[C@@]1([S+](OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C27H31F3NO15S2/c1-13-7-9-18(10-8-13)47(46-48(38,39)27(28,29)30)26(24(36)40-6)11-19-21(31(14(2)32)25(37)44-19)23(45-26)22(43-17(5)35)20(42-16(4)34)12-41-15(3)33/h7-10,19-23H,11-12H2,1-6H3/q+1/t19-,20-,21-,22-,23?,26+,47?/m1/s1
InChIKeyGUYRTUBWPQZXHC-XHBWQWRCSA-N
XLogP1.57
TPSA204.41 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.66
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium?
The IUPAC name of [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium (CID 164666394) is [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium.
What is the SMILES notation for [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium?
The canonical SMILES for [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium is COC(=O)[C@@]1([S+](OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2)C[C@H]2OC(=O)N(C(C)=O)[C@H]2C([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium?
The InChIKey is GUYRTUBWPQZXHC-XHBWQWRCSA-N. The full InChI is InChI=1S/C27H31F3NO15S2/c1-13-7-9-18(10-8-13)47(46-48(38,39)27(28,29)30)26(24(36)40-6)11-19-21(31(14(2)32)25(37)44-19)23(45-26)22(43-17(5)35)20(42-16(4)34)12-41-15(3)33/h7-10,19-23H,11-12H2,1-6H3/q+1/t19-,20-,21-,22-,23?,26+,47?/m1/s1.
What are the key properties of [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium?
[(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium has a molecular weight of 730.66 g/mol, XLogP of 1.57, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-3-acetyl-6-methoxycarbonyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-yl]-(4-methylphenyl)-(trifluoromethylsulfonyloxy)sulfanium is sourced from PubChem (CID 164666394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).