[(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate

C28H25F3O8S3 — CID 10349198

IUPAC[(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
SMILESO=C(C(Sc1ccccc1)Sc1ccccc1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O
InChIInChI=1S/C28H25F3O8S3/c29-28(30,31)42(34,35)39-25-21(32)24(37-20-16-36-26(38-23(20)25)17-10-4-1-5-11-17)22(33)27(40-18-12-6-2-7-13-18)41-19-14-8-3-9-15-19/h1-15,20-21,23-27,32H,16H2/t20-,21+,23+,24-,25-,26+/m1/s1
InChIKeyVSFJINWFNUPRAO-MQPZTCMQSA-N
MW642.70 g/mol
LogP4.94
Rot. Bonds9

About [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate

[(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (PubChem CID 10349198) has the molecular formula C28H25F3O8S3 and a molecular weight of 642.70 g/mol. Its IUPAC name is [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
PubChem CID10349198
Molecular FormulaC28H25F3O8S3
Molecular Weight642.70 g/mol
Exact Mass642.07
IUPAC Name[(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
SMILESO=C(C(Sc1ccccc1)Sc1ccccc1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O
InChIInChI=1S/C28H25F3O8S3/c29-28(30,31)42(34,35)39-25-21(32)24(37-20-16-36-26(38-23(20)25)17-10-4-1-5-11-17)22(33)27(40-18-12-6-2-7-13-18)41-19-14-8-3-9-15-19/h1-15,20-21,23-27,32H,16H2/t20-,21+,23+,24-,25-,26+/m1/s1
InChIKeyVSFJINWFNUPRAO-MQPZTCMQSA-N
XLogP4.94
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.70
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate (CID 10349198) is [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is O=C(C(Sc1ccccc1)Sc1ccccc1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O.
What is the InChIKey of [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
The InChIKey is VSFJINWFNUPRAO-MQPZTCMQSA-N. The full InChI is InChI=1S/C28H25F3O8S3/c29-28(30,31)42(34,35)39-25-21(32)24(37-20-16-36-26(38-23(20)25)17-10-4-1-5-11-17)22(33)27(40-18-12-6-2-7-13-18)41-19-14-8-3-9-15-19/h1-15,20-21,23-27,32H,16H2/t20-,21+,23+,24-,25-,26+/m1/s1.
What are the key properties of [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate?
[(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate has a molecular weight of 642.70 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6R,7S,8R,8aS)-6-[2,2-bis(phenylsulfanyl)acetyl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10349198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).