[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C15H20Cl3NO10 — CID 11059901

IUPAC[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H20Cl3NO10/c1-6(20)25-4-9-11(27-7(2)21)12(28-8(3)22)10(13(23)29-9)19-14(24)26-5-15(16,17)18/h9-13,23H,4-5H2,1-3H3,(H,19,24)/t9-,10-,11-,12-,13?/m1/s1
InChIKeyCBRVFMMFMPPAPE-JVASRFHESA-N
MW480.68 g/mol
LogP0.60
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 11059901) has the molecular formula C15H20Cl3NO10 and a molecular weight of 480.68 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID11059901
Molecular FormulaC15H20Cl3NO10
Molecular Weight480.68 g/mol
Exact Mass479.02
IUPAC Name[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H20Cl3NO10/c1-6(20)25-4-9-11(27-7(2)21)12(28-8(3)22)10(13(23)29-9)19-14(24)26-5-15(16,17)18/h9-13,23H,4-5H2,1-3H3,(H,19,24)/t9-,10-,11-,12-,13?/m1/s1
InChIKeyCBRVFMMFMPPAPE-JVASRFHESA-N
XLogP0.60
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 11059901) is [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is CBRVFMMFMPPAPE-JVASRFHESA-N. The full InChI is InChI=1S/C15H20Cl3NO10/c1-6(20)25-4-9-11(27-7(2)21)12(28-8(3)22)10(13(23)29-9)19-14(24)26-5-15(16,17)18/h9-13,23H,4-5H2,1-3H3,(H,19,24)/t9-,10-,11-,12-,13?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 480.68 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11059901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).