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

C28H30Cl3NO9S — CID 11636040

IUPAC[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C28H30Cl3NO9S/c1-16(33)36-14-21-23(37-17(2)34)24(38-18(3)35)25(26(40-21)41-27(32)28(29,30)31)39-22(19-10-6-4-7-11-19)15-42-20-12-8-5-9-13-20/h4-13,21-26,32H,14-15H2,1-3H3/b32-27+/t21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyMKYCJBXDPPPDSH-BWBNGSTGSA-N
MW662.97 g/mol
LogP5.42
Rot. Bonds11

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

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 11636040) has the molecular formula C28H30Cl3NO9S and a molecular weight of 662.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID11636040
Molecular FormulaC28H30Cl3NO9S
Molecular Weight662.97 g/mol
Exact Mass661.07
IUPAC Name[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C28H30Cl3NO9S/c1-16(33)36-14-21-23(37-17(2)34)24(38-18(3)35)25(26(40-21)41-27(32)28(29,30)31)39-22(19-10-6-4-7-11-19)15-42-20-12-8-5-9-13-20/h4-13,21-26,32H,14-15H2,1-3H3/b32-27+/t21-,22-,23+,24+,25-,26-/m1/s1
InChIKeyMKYCJBXDPPPDSH-BWBNGSTGSA-N
XLogP5.42
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.97
LogP ≤ 55.42
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-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Bn(-3)[Bn(-4)][Bn(-6)]Man2Ac-O-C(NH)CCl3
CID 10556080
2-O-acetyl-3,4,6-tri-O-benzyl-alpha-D-mannopyranosyl trichloroacetimidate
CID 11125075
2-o-Acetyl-3,4,6-tri-o-benzyl-a-d-mannopyranosyl trichloroacetimidate
CID 13873077
[3,4,5-Tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 14768443
Bn(-2)[Bn(-3)][Bn(-4)]Man6Ac(a)-O-C(NH)CCl3
CID 66631271
[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 134830588
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 134831393
(2R,3R,4S,5R,6S)-2-(Acetoxymethyl)-4-(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-3,5-diyl diacetate
CID 11294737
Bn(-2)[Bn(-3)]Gal4Ac6Ac-O-C(NH)CCl3
CID 11858569
[(2R,4aR,6R,7S,8S,8aR)-7-acetyloxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 25193653
3-O-Acetyl-4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-2-O-[(S)-2-(phenylthiomethyl)benzyl]-alpha/beta-D-glucopyranosyl trichloroacetimidate
CID 45273837
3,4,6-Tri-O-benzoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-alpha-D-galactopyranosyl trichloroacetimidate
CID 45273846

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 11636040) is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H](CSc1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is MKYCJBXDPPPDSH-BWBNGSTGSA-N. The full InChI is InChI=1S/C28H30Cl3NO9S/c1-16(33)36-14-21-23(37-17(2)34)24(38-18(3)35)25(26(40-21)41-27(32)28(29,30)31)39-22(19-10-6-4-7-11-19)15-42-20-12-8-5-9-13-20/h4-13,21-26,32H,14-15H2,1-3H3/b32-27+/t21-,22-,23+,24+,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 662.97 g/mol, XLogP of 5.42, 11 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-diacetyloxy-5-[(1S)-1-phenyl-2-phenylsulfanylethoxy]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11636040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).