[(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

C43H36Cl3NO9S — CID 45273846

IUPAC[(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C43H36Cl3NO9S/c44-43(45,46)42(47)56-41-37(52-34(28-16-6-1-7-17-28)27-57-32-24-14-5-15-25-32)36(55-40(50)31-22-12-4-13-23-31)35(54-39(49)30-20-10-3-11-21-30)33(53-41)26-51-38(48)29-18-8-2-9-19-29/h1-25,33-37,41,47H,26-27H2/b47-42+/t33-,34-,35+,36+,37-,41-/m1/s1
InChIKeyDYICBJZACQUKGA-QSPBDTTESA-N
MW849.19 g/mol
LogP9.30
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (PubChem CID 45273846) has the molecular formula C43H36Cl3NO9S and a molecular weight of 849.19 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
PubChem CID45273846
Molecular FormulaC43H36Cl3NO9S
Molecular Weight849.19 g/mol
Exact Mass847.12
IUPAC Name[(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C43H36Cl3NO9S/c44-43(45,46)42(47)56-41-37(52-34(28-16-6-1-7-17-28)27-57-32-24-14-5-15-25-32)36(55-40(50)31-22-12-4-13-23-31)35(54-39(49)30-20-10-3-11-21-30)33(53-41)26-51-38(48)29-18-8-2-9-19-29/h1-25,33-37,41,47H,26-27H2/b47-42+/t33-,34-,35+,36+,37-,41-/m1/s1
InChIKeyDYICBJZACQUKGA-QSPBDTTESA-N
XLogP9.30
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.19
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

alpha-D-Mannopyranose, 2,3,4,6-tetrabenzoate 1-(2,2,2-trichloroethanimidate)
CID 10963703
2,3,4,6-Tetra-O-benzoyl-alpha-D-glucopyranosyl trichloroacetimidate
CID 11147022
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
[4,5-Bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73409045
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
2,3,4,6-Tetra-o-benzoyl-d-glucopyranosyl trichloroacetimidate
CID 11050908
2,3,4,6-Tetra-O-benzoyl-beta-D-galactopyranosyl trichloroacetimidate
CID 11136391
3-O-allyl-2,4,6-tri-O-benzoyl-alpha-D-mannopyranosyl trichloroacetimidate
CID 11193229
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11204354
Bz(-2)[Bz(-3)][Bz(-4)]Glc6Ac(a)-O-C(NH)CCl3
CID 11250966
Bz(-2)[Bz(-3)][Bz(-4)]Man6Ac(a)-O-C(NH)CCl3
CID 11250967
[(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11365485

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (CID 45273846) is [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The InChIKey is DYICBJZACQUKGA-QSPBDTTESA-N. The full InChI is InChI=1S/C43H36Cl3NO9S/c44-43(45,46)42(47)56-41-37(52-34(28-16-6-1-7-17-28)27-57-32-24-14-5-15-25-32)36(55-40(50)31-22-12-4-13-23-31)35(54-39(49)30-20-10-3-11-21-30)33(53-41)26-51-38(48)29-18-8-2-9-19-29/h1-25,33-37,41,47H,26-27H2/b47-42+/t33-,34-,35+,36+,37-,41-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 849.19 g/mol, XLogP of 9.30, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4-dibenzoyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 45273846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).