[(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

C46H42Cl3NO9S — CID 45273837

IUPAC[(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C46H42Cl3NO9S/c1-29(51)56-41-40(53-25-30-15-5-2-6-16-30)38(27-55-45(52)54-26-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)58-43(59-44(50)46(47,48)49)42(41)57-39(31-17-7-3-8-18-31)28-60-32-19-9-4-10-20-32/h2-24,37-43,50H,25-28H2,1H3/b50-44+/t38-,39-,40-,41+,42-,43?/m1/s1
InChIKeyLEWRECDRTNQAGH-MOJUOCEMSA-N
MW891.27 g/mol
LogP10.48
Rot. Bonds15

About [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

[(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (PubChem CID 45273837) has the molecular formula C46H42Cl3NO9S and a molecular weight of 891.27 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
PubChem CID45273837
Molecular FormulaC46H42Cl3NO9S
Molecular Weight891.27 g/mol
Exact Mass889.16
IUPAC Name[(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C46H42Cl3NO9S/c1-29(51)56-41-40(53-25-30-15-5-2-6-16-30)38(27-55-45(52)54-26-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)58-43(59-44(50)46(47,48)49)42(41)57-39(31-17-7-3-8-18-31)28-60-32-19-9-4-10-20-32/h2-24,37-43,50H,25-28H2,1H3/b50-44+/t38-,39-,40-,41+,42-,43?/m1/s1
InChIKeyLEWRECDRTNQAGH-MOJUOCEMSA-N
XLogP10.48
TPSA122.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.27
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,3-Di-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 11170065
3,4,6-Tri-O-acetyl-2-O-{(1S)-phenyl-2-phenylsulfanyl ethyl}-alpha-D-galactopyranosyl trichloroacetimidate
CID 11636040
3,4,6-Tri-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha-D-galactopyranosyl trichloroacetimidate
CID 45273846
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273847
3,6-Di-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273850
4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273856
3-O-Allyloxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-phenylthiomethyl) benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273868
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273871
[3-(9H-fluoren-9-ylmethoxycarbonyloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 72774777
[6-[4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-(9H-fluoren-9-ylmethoxycarbonyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
CID 85320594
[5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 85423217
[6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 135077452

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (CID 45273837) is [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is [H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The InChIKey is LEWRECDRTNQAGH-MOJUOCEMSA-N. The full InChI is InChI=1S/C46H42Cl3NO9S/c1-29(51)56-41-40(53-25-30-15-5-2-6-16-30)38(27-55-45(52)54-26-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37)58-43(59-44(50)46(47,48)49)42(41)57-39(31-17-7-3-8-18-31)28-60-32-19-9-4-10-20-32/h2-24,37-43,50H,25-28H2,1H3/b50-44+/t38-,39-,40-,41+,42-,43?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
[(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate has a molecular weight of 891.27 g/mol, XLogP of 10.48, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is sourced from PubChem (CID 45273837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).