methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate

C19H30Cl3NO6 — CID 163972388

IUPACmethyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@H]1OC(C(=O)OC)[C@@H](C)C(O[C@H]2OC[C@@H](C)C(C)[C@@H]2C)[C@@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C19H30Cl3NO6/c1-8-7-26-16(10(3)9(8)2)27-13-11(4)14(15(24)25-6)28-17(12(13)5)29-18(23)19(20,21)22/h8-14,16-17,23H,7H2,1-6H3/b23-18+/t8-,9?,10+,11+,12+,13?,14?,16-,17-/m1/s1
InChIKeySRCYEXQDJQOWKC-BZLOWTRXSA-N
MW474.81 g/mol
LogP4.17
Rot. Bonds4

About methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate

methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 163972388) has the molecular formula C19H30Cl3NO6 and a molecular weight of 474.81 g/mol. Its IUPAC name is methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate
PubChem CID163972388
Molecular FormulaC19H30Cl3NO6
Molecular Weight474.81 g/mol
Exact Mass473.11
IUPAC Namemethyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate
SMILES[H]/N=C(/O[C@H]1OC(C(=O)OC)[C@@H](C)C(O[C@H]2OC[C@@H](C)C(C)[C@@H]2C)[C@@H]1C)C(Cl)(Cl)Cl
InChIInChI=1S/C19H30Cl3NO6/c1-8-7-26-16(10(3)9(8)2)27-13-11(4)14(15(24)25-6)28-17(12(13)5)29-18(23)19(20,21)22/h8-14,16-17,23H,7H2,1-6H3/b23-18+/t8-,9?,10+,11+,12+,13?,14?,16-,17-/m1/s1
InChIKeySRCYEXQDJQOWKC-BZLOWTRXSA-N
XLogP4.17
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 58510006
methyl (2S,3S,4S,5R,6R)-4,5,6-triacetyloxy-3-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 67984488
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 99652027
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-iodo-6-methyloxan-2-yl]oxy-5-iodo-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11388715
methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 46217610
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate
CID 72735551
[(5S,6R)-5-[(2S,3R,5R)-6-ethyl-5-[(2S,3R,5R)-6-ethyl-5-[(2R,5S,6R)-6-ethyl-5-[(2R,5S,6R)-6-ethyl-5-[(2S,3R,5R)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 59044669
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11729771
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 14216865

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate (CID 163972388) is methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate is [H]/N=C(/O[C@H]1OC(C(=O)OC)[C@@H](C)C(O[C@H]2OC[C@@H](C)C(C)[C@@H]2C)[C@@H]1C)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is SRCYEXQDJQOWKC-BZLOWTRXSA-N. The full InChI is InChI=1S/C19H30Cl3NO6/c1-8-7-26-16(10(3)9(8)2)27-13-11(4)14(15(24)25-6)28-17(12(13)5)29-18(23)19(20,21)22/h8-14,16-17,23H,7H2,1-6H3/b23-18+/t8-,9?,10+,11+,12+,13?,14?,16-,17-/m1/s1.
What are the key properties of methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate?
methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 474.81 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6R)-3,5-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-4-[(2R,3S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 163972388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).