benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate

C49H64F3NO8Si2 — CID 135040708

IUPACbenzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O/C(=N/c2ccccc2)C(F)(F)F)(C(=O)OCc2ccccc2)OC([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H64F3NO8Si2/c1-46(2,3)62(7,8)60-40-31-48(45(54)57-34-38-27-19-13-20-28-38,59-44(49(50,51)52)53-39-29-21-14-22-30-39)58-42(43(40)61-63(9,10)47(4,5)6)41(56-33-37-25-17-12-18-26-37)35-55-32-36-23-15-11-16-24-36/h11-30,40-43H,31-35H2,1-10H3/b53-44+/t40-,41-,42?,43-,48+/m1/s1
InChIKeyKUPWXWKIMBOOSA-GFSUNMELSA-N
MW908.22 g/mol
LogP12.11
Rot. Bonds17

About benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate

benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate (PubChem CID 135040708) has the molecular formula C49H64F3NO8Si2 and a molecular weight of 908.22 g/mol. Its IUPAC name is benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
PubChem CID135040708
Molecular FormulaC49H64F3NO8Si2
Molecular Weight908.22 g/mol
Exact Mass907.41
IUPAC Namebenzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O/C(=N/c2ccccc2)C(F)(F)F)(C(=O)OCc2ccccc2)OC([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H64F3NO8Si2/c1-46(2,3)62(7,8)60-40-31-48(45(54)57-34-38-27-19-13-20-28-38,59-44(49(50,51)52)53-39-29-21-14-22-30-39)58-42(43(40)61-63(9,10)47(4,5)6)41(56-33-37-25-17-12-18-26-37)35-55-32-36-23-15-11-16-24-36/h11-30,40-43H,31-35H2,1-10H3/b53-44+/t40-,41-,42?,43-,48+/m1/s1
InChIKeyKUPWXWKIMBOOSA-GFSUNMELSA-N
XLogP12.11
TPSA94.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.22
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

benzyl (4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6S)-3-hydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 101107975
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
[(2S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxy-6-methyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 138980835
benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 102515691
benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
CID 10052008
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
benzyl 2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 14332701
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
methyl (2S,4S,5S,6R)-5-acetamido-4-[tert-butyl(dimethyl)silyl]oxy-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-phenylmethoxypentoxy)methyl]-2-methoxyoxane-2-carboxylate
CID 11377348
2-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropan-2-yl]oxyacetic acid
CID 19350803
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243
benzyl (3aR,6R,7aR)-4-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-[[(3S,4R,6R)-6-[[(3R,4R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-3-phenylmethoxy-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-3-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-4-[(3R)-3-phenylmethoxypentanoyl]oxy-5-[[(3R)-3-propanoyloxypentanoyl]amino]oxan-2-yl]methoxy]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 91532692

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
The IUPAC name of benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate (CID 135040708) is benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
The canonical SMILES for benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@](O/C(=N/c2ccccc2)C(F)(F)F)(C(=O)OCc2ccccc2)OC([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
The InChIKey is KUPWXWKIMBOOSA-GFSUNMELSA-N. The full InChI is InChI=1S/C49H64F3NO8Si2/c1-46(2,3)62(7,8)60-40-31-48(45(54)57-34-38-27-19-13-20-28-38,59-44(49(50,51)52)53-39-29-21-14-22-30-39)58-42(43(40)61-63(9,10)47(4,5)6)41(56-33-37-25-17-12-18-26-37)35-55-32-36-23-15-11-16-24-36/h11-30,40-43H,31-35H2,1-10H3/b53-44+/t40-,41-,42?,43-,48+/m1/s1.
What are the key properties of benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate?
benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate has a molecular weight of 908.22 g/mol, XLogP of 12.11, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R,5S)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate is sourced from PubChem (CID 135040708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).