[(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] 4-oxopentanoate

C49H46Cl3NO10S — CID 45273856

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] 4-oxopentanoate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)CCC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C49H46Cl3NO10S/c1-31(54)25-26-42(55)62-44-43(57-27-32-15-5-2-6-16-32)40(29-59-48(56)58-28-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39)61-46(63-47(53)49(50,51)52)45(44)60-41(33-17-7-3-8-18-33)30-64-34-19-9-4-10-20-34/h2-24,39-41,43-46,53H,25-30H2,1H3/b53-47+/t40-,41-,43-,44+,45-,46?/m1/s1
InChIKeyMSMMBOUHWQLZKV-YCKDBWNCSA-N
MW947.33 g/mol
LogP10.83
Rot. Bonds18

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] 4-oxopentanoate

[(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] 4-oxopentanoate (PubChem CID 45273856) has the molecular formula C49H46Cl3NO10S and a molecular weight of 947.33 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] 4-oxopentanoate.

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] 4-oxopentanoate
PubChem CID45273856
Molecular FormulaC49H46Cl3NO10S
Molecular Weight947.33 g/mol
Exact Mass945.19
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] 4-oxopentanoate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)CCC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C49H46Cl3NO10S/c1-31(54)25-26-42(55)62-44-43(57-27-32-15-5-2-6-16-32)40(29-59-48(56)58-28-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39)61-46(63-47(53)49(50,51)52)45(44)60-41(33-17-7-3-8-18-33)30-64-34-19-9-4-10-20-34/h2-24,39-41,43-46,53H,25-30H2,1H3/b53-47+/t40-,41-,43-,44+,45-,46?/m1/s1
InChIKeyMSMMBOUHWQLZKV-YCKDBWNCSA-N
XLogP10.83
TPSA139.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.33
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-O-Acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273837
t-Butyldimethylsilyl 4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273838
3,4,6-Tri-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha-D-galactopyranosyl trichloroacetimidate
CID 45273846
3,6-Di-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273850
3-O-Allyloxycarbonyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-phenylthiomethyl) benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273868
[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
[4-acetyloxy-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 135086428
[2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 135086494

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] 4-oxopentanoate?
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] 4-oxopentanoate (CID 45273856) 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] 4-oxopentanoate.
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] 4-oxopentanoate?
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] 4-oxopentanoate is [H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)CCC(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] 4-oxopentanoate?
The InChIKey is MSMMBOUHWQLZKV-YCKDBWNCSA-N. The full InChI is InChI=1S/C49H46Cl3NO10S/c1-31(54)25-26-42(55)62-44-43(57-27-32-15-5-2-6-16-32)40(29-59-48(56)58-28-39-37-23-13-11-21-35(37)36-22-12-14-24-38(36)39)61-46(63-47(53)49(50,51)52)45(44)60-41(33-17-7-3-8-18-33)30-64-34-19-9-4-10-20-34/h2-24,39-41,43-46,53H,25-30H2,1H3/b53-47+/t40-,41-,43-,44+,45-,46?/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] 4-oxopentanoate?
[(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] 4-oxopentanoate has a molecular weight of 947.33 g/mol, XLogP of 10.83, 18 rotatable bonds, 1 hydrogen bond donors, and 12 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] 4-oxopentanoate is sourced from PubChem (CID 45273856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).