methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

C24H24FN3O8S — CID 168801380

IUPACmethyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C24H24FN3O8S/c1-32-23(29)22-21(36-37(2,30)31)19(28-12-17(26-27-28)15-9-6-10-16(25)11-15)20-18(34-22)13-33-24(35-20)14-7-4-3-5-8-14/h3-12,18-22,24H,13H2,1-2H3/t18-,19+,20+,21-,22-,24+/m1/s1
InChIKeyNOROAXUZVSPFQQ-SSFSMJKOSA-N
MW533.53 g/mol
LogP2.02
Rot. Bonds6

About methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate

methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (PubChem CID 168801380) has the molecular formula C24H24FN3O8S and a molecular weight of 533.53 g/mol. Its IUPAC name is methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
PubChem CID168801380
Molecular FormulaC24H24FN3O8S
Molecular Weight533.53 g/mol
Exact Mass533.13
IUPAC Namemethyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C24H24FN3O8S/c1-32-23(29)22-21(36-37(2,30)31)19(28-12-17(26-27-28)15-9-6-10-16(25)11-15)20-18(34-22)13-33-24(35-20)14-7-4-3-5-8-14/h3-12,18-22,24H,13H2,1-2H3/t18-,19+,20+,21-,22-,24+/m1/s1
InChIKeyNOROAXUZVSPFQQ-SSFSMJKOSA-N
XLogP2.02
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.53
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The IUPAC name of methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate (CID 168801380) is methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The canonical SMILES for methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is COC(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1OS(C)(=O)=O.
What is the InChIKey of methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
The InChIKey is NOROAXUZVSPFQQ-SSFSMJKOSA-N. The full InChI is InChI=1S/C24H24FN3O8S/c1-32-23(29)22-21(36-37(2,30)31)19(28-12-17(26-27-28)15-9-6-10-16(25)11-15)20-18(34-22)13-33-24(35-20)14-7-4-3-5-8-14/h3-12,18-22,24H,13H2,1-2H3/t18-,19+,20+,21-,22-,24+/m1/s1.
What are the key properties of methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate?
methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate has a molecular weight of 533.53 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6R,7R,8S,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate is sourced from PubChem (CID 168801380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).