methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C22H28Cl6N2O14 — CID 14825574

IUPACmethyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H28Cl6N2O14/c1-9(31)38-6-13-15(42-10(2)32)16(43-11(3)33)14(30-20(36)41-8-22(26,27)28)18(44-13)39-5-12(17(34)37-4)29-19(35)40-7-21(23,24)25/h12-16,18H,5-8H2,1-4H3,(H,29,35)(H,30,36)/t12-,13+,14+,15+,16+,18+/m0/s1
InChIKeyCCMXTTBWLHBFEZ-DGYIVEFISA-N
MW757.18 g/mol
LogP2.26
Rot. Bonds12

About methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 14825574) has the molecular formula C22H28Cl6N2O14 and a molecular weight of 757.18 g/mol. Its IUPAC name is methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
PubChem CID14825574
Molecular FormulaC22H28Cl6N2O14
Molecular Weight757.18 g/mol
Exact Mass753.97
IUPAC Namemethyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C22H28Cl6N2O14/c1-9(31)38-6-13-15(42-10(2)32)16(43-11(3)33)14(30-20(36)41-8-22(26,27)28)18(44-13)39-5-12(17(34)37-4)29-19(35)40-7-21(23,24)25/h12-16,18H,5-8H2,1-4H3,(H,29,35)(H,30,36)/t12-,13+,14+,15+,16+,18+/m0/s1
InChIKeyCCMXTTBWLHBFEZ-DGYIVEFISA-N
XLogP2.26
TPSA200.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.18
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate with MolForge

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Related Compounds

methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 10897661
methyl 2-chloro-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypropanoate
CID 102162549
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
dimethyl 3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxypentanedioate
CID 14825560
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-[(2R)-3-phenylmethoxy-2-(prop-2-enoxycarbonylamino)propoxy]-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 68843831
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 101345181
[(2R,3S,4R,5S)-3,4,6-triacetyloxy-5-(methoxycarbonylamino)oxan-2-yl]methyl acetate
CID 10501446
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
[3,4,5-triacetyloxy-6-(2,2,2-trichloroethoxy)oxan-2-yl]methyl acetate
CID 14802449
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 134936451

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 14825574) is methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is COC(=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
The InChIKey is CCMXTTBWLHBFEZ-DGYIVEFISA-N. The full InChI is InChI=1S/C22H28Cl6N2O14/c1-9(31)38-6-13-15(42-10(2)32)16(43-11(3)33)14(30-20(36)41-8-22(26,27)28)18(44-13)39-5-12(17(34)37-4)29-19(35)40-7-21(23,24)25/h12-16,18H,5-8H2,1-4H3,(H,29,35)(H,30,36)/t12-,13+,14+,15+,16+,18+/m0/s1.
What are the key properties of methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?
methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 757.18 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 14825574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).