[(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate

C48H44Cl3NO10S — CID 45273868

IUPAC[(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)OCC=C)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C48H44Cl3NO10S/c1-2-26-55-47(54)61-42-41(56-27-31-16-6-3-7-17-31)39(29-58-46(53)57-28-38-36-24-14-12-22-34(36)35-23-13-15-25-37(35)38)60-44(62-45(52)48(49,50)51)43(42)59-40(32-18-8-4-9-19-32)30-63-33-20-10-5-11-21-33/h2-25,38-44,52H,1,26-30H2/b52-45+/t39-,40-,41-,42+,43-,44?/m1/s1
InChIKeyWLSCAVOVIAIJMQ-YFQHBPGKSA-N
MW933.30 g/mol
LogP11.25
Rot. Bonds17

About [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate

[(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 45273868) has the molecular formula C48H44Cl3NO10S and a molecular weight of 933.30 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID45273868
Molecular FormulaC48H44Cl3NO10S
Molecular Weight933.30 g/mol
Exact Mass931.18
IUPAC Name[(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)OCC=C)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C48H44Cl3NO10S/c1-2-26-55-47(54)61-42-41(56-27-31-16-6-3-7-17-31)39(29-58-46(53)57-28-38-36-24-14-12-22-34(36)35-23-13-15-25-37(35)38)60-44(62-45(52)48(49,50)51)43(42)59-40(32-18-8-4-9-19-32)30-63-33-20-10-5-11-21-33/h2-25,38-44,52H,1,26-30H2/b52-45+/t39-,40-,41-,42+,43-,44?/m1/s1
InChIKeyWLSCAVOVIAIJMQ-YFQHBPGKSA-N
XLogP11.25
TPSA131.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.30
LogP ≤ 511.25
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

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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 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
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
2-O-(o-Methylthio)benzyl-3,4,6-tri-O-benzyl-alpha-D-glucopyranosyltrichloroacetimidate
CID 77668470
[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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate (CID 45273868) is [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)OCC=C)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is WLSCAVOVIAIJMQ-YFQHBPGKSA-N. The full InChI is InChI=1S/C48H44Cl3NO10S/c1-2-26-55-47(54)61-42-41(56-27-31-16-6-3-7-17-31)39(29-58-46(53)57-28-38-36-24-14-12-22-34(36)35-23-13-15-25-37(35)38)60-44(62-45(52)48(49,50)51)43(42)59-40(32-18-8-4-9-19-32)30-63-33-20-10-5-11-21-33/h2-25,38-44,52H,1,26-30H2/b52-45+/t39-,40-,41-,42+,43-,44?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate?
[(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 933.30 g/mol, XLogP of 11.25, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-3-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-4-prop-2-enoxycarbonyloxyoxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 45273868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).