[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane

C20H31FO5Si — CID 134936573

IUPAC[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C(F)O[C@@H]2OC[C@H](c3ccccc3)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31FO5Si/c1-20(2,3)27(5,6)26-15-16(22-4)18(21)25-19-17(15)24-14(12-23-19)13-10-8-7-9-11-13/h7-11,14-19H,12H2,1-6H3/t14-,15-,16-,17+,18?,19+/m1/s1
InChIKeyWXGHKGMRHMPWAM-AQTIYHOBSA-N
MW398.55 g/mol
LogP4.20
Rot. Bonds4

About [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane

[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134936573) has the molecular formula C20H31FO5Si and a molecular weight of 398.55 g/mol. Its IUPAC name is [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134936573
Molecular FormulaC20H31FO5Si
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C(F)O[C@@H]2OC[C@H](c3ccccc3)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H31FO5Si/c1-20(2,3)27(5,6)26-15-16(22-4)18(21)25-19-17(15)24-14(12-23-19)13-10-8-7-9-11-13/h7-11,14-19H,12H2,1-6H3/t14-,15-,16-,17+,18?,19+/m1/s1
InChIKeyWXGHKGMRHMPWAM-AQTIYHOBSA-N
XLogP4.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

methyl 4,6-O-benzylidene-alpha-D-glucopyranoside
CID 11822086
Methyl 2,3-anhydro-4,6-O-benzylidenehexopyranoside
CID 97796
6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102946
1,4-DI-O-Benzylidene-5-deoxy-DL-ribitol
CID 298285
Methyl 4,6-O-benzylidene-a-D-galactopyranoside
CID 11129745
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
6,8-Dimethoxy-2-phenylhexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 9549725
(4aR,6R,7R,8R,8aS)-6-octoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 49866178

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane (CID 134936573) is [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]1C(F)O[C@@H]2OC[C@H](c3ccccc3)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is WXGHKGMRHMPWAM-AQTIYHOBSA-N. The full InChI is InChI=1S/C20H31FO5Si/c1-20(2,3)27(5,6)26-15-16(22-4)18(21)25-19-17(15)24-14(12-23-19)13-10-8-7-9-11-13/h7-11,14-19H,12H2,1-6H3/t14-,15-,16-,17+,18?,19+/m1/s1.
What are the key properties of [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane?
[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 398.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134936573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).