[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

C22H23F3O8S — CID 134865331

IUPAC[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H23F3O8S/c1-28-21-19(33-34(26,27)22(23,24)25)18(29-12-14-8-4-2-5-9-14)17-16(31-21)13-30-20(32-17)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16?,17-,18?,19?,20?,21-/m1/s1
InChIKeyGSOPZDIBBVOUEM-HSTBJOJJSA-N
MW504.48 g/mol
LogP3.29
Rot. Bonds7

About [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 134865331) has the molecular formula C22H23F3O8S and a molecular weight of 504.48 g/mol. Its IUPAC name is [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID134865331
Molecular FormulaC22H23F3O8S
Molecular Weight504.48 g/mol
Exact Mass504.11
IUPAC Name[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H23F3O8S/c1-28-21-19(33-34(26,27)22(23,24)25)18(29-12-14-8-4-2-5-9-14)17-16(31-21)13-30-20(32-17)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16?,17-,18?,19?,20?,21-/m1/s1
InChIKeyGSOPZDIBBVOUEM-HSTBJOJJSA-N
XLogP3.29
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

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CID 10926424
1,4-DI-O-Benzylidene-5-deoxy-DL-ribitol
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(4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 13871607
Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 9968619
6-Benzyl-7,8-dimethoxy-2-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxine
CID 10292575
(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-diethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954358
Methyl 2,3:4,6-Di-O-benzylidene-alpha-D-mannopryanoside
CID 73631
(4aS,6R,7R,8S,8aS)-2,2-dimethyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 16043278
(6R,7R,8aR)-8-Benzyloxy-6-methoxy-2-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxin-7-ol
CID 44294950
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10070976

Frequently Asked Questions

What is the IUPAC name of [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (CID 134865331) is [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is GSOPZDIBBVOUEM-HSTBJOJJSA-N. The full InChI is InChI=1S/C22H23F3O8S/c1-28-21-19(33-34(26,27)22(23,24)25)18(29-12-14-8-4-2-5-9-14)17-16(31-21)13-30-20(32-17)15-10-6-3-7-11-15/h2-11,16-21H,12-13H2,1H3/t16?,17-,18?,19?,20?,21-/m1/s1.
What are the key properties of [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 504.48 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134865331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).