[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate

C34H60F3NO6Si3 — CID 56647004

IUPAC[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H60F3NO6Si3/c1-30(2,3)45(13,14)42-26-25-24(22-39-47(44-25,32(7,8)9)33(10,11)12)40-28(27(26)43-46(15,16)31(4,5)6)41-29(34(35,36)37)38-23-20-18-17-19-21-23/h17-21,24-28H,22H2,1-16H3/b38-29+/t24-,25+,26+,27-,28?/m1/s1
InChIKeyRVFZGHSGFHPAOX-WLDVVGAWSA-N
MW720.11 g/mol
LogP10.26
Rot. Bonds6

About [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 56647004) has the molecular formula C34H60F3NO6Si3 and a molecular weight of 720.11 g/mol. Its IUPAC name is [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Name[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID56647004
Molecular FormulaC34H60F3NO6Si3
Molecular Weight720.11 g/mol
Exact Mass719.37
IUPAC Name[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H60F3NO6Si3/c1-30(2,3)45(13,14)42-26-25-24(22-39-47(44-25,32(7,8)9)33(10,11)12)40-28(27(26)43-46(15,16)31(4,5)6)41-29(34(35,36)37)38-23-20-18-17-19-21-23/h17-21,24-28H,22H2,1-16H3/b38-29+/t24-,25+,26+,27-,28?/m1/s1
InChIKeyRVFZGHSGFHPAOX-WLDVVGAWSA-N
XLogP10.26
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.11
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate with MolForge

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Related Compounds

[(4S)-3,4,5-triacetyloxy-6-[[(4S)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 135023255
[(2S,5S)-4-azido-5-[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 138980834
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
[(2S,3R,4S,5S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3,4-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 166445602
[(2S,3S,5S)-6-(6-azidohexoxymethyl)-3,4,5-tributoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 117969934
[(2R,3R,4S,5R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 11767117
[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2-methyl-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
CID 54756540
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132554730

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 56647004) is [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2OC(O/C(=N/c2ccccc2)C(F)(F)F)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is RVFZGHSGFHPAOX-WLDVVGAWSA-N. The full InChI is InChI=1S/C34H60F3NO6Si3/c1-30(2,3)45(13,14)42-26-25-24(22-39-47(44-25,32(7,8)9)33(10,11)12)40-28(27(26)43-46(15,16)31(4,5)6)41-29(34(35,36)37)38-23-20-18-17-19-21-23/h17-21,24-28H,22H2,1-16H3/b38-29+/t24-,25+,26+,27-,28?/m1/s1.
What are the key properties of [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate?
[(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 720.11 g/mol, XLogP of 10.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,8S,8aS)-2,2-ditert-butyl-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 56647004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).