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

C21H24Cl3NO9S — CID 134867283

IUPAC[(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)C(NC(=O)OCC(Cl)(Cl)Cl)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24Cl3NO9S/c1-11(26)30-9-15-17(32-12(2)27)18(33-13(3)28)16(25-20(29)31-10-21(22,23)24)19(34-15)35-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)/t15?,16?,17-,18?,19+/m1/s1
InChIKeyAZDNCEYOFMNMSH-ORAQKYPQSA-N
MW572.85 g/mol
LogP3.40
Rot. Bonds8

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

[(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 134867283) has the molecular formula C21H24Cl3NO9S and a molecular weight of 572.85 g/mol. Its IUPAC name is [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID134867283
Molecular FormulaC21H24Cl3NO9S
Molecular Weight572.85 g/mol
Exact Mass571.02
IUPAC Name[(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)C(NC(=O)OCC(Cl)(Cl)Cl)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24Cl3NO9S/c1-11(26)30-9-15-17(32-12(2)27)18(33-13(3)28)16(25-20(29)31-10-21(22,23)24)19(34-15)35-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)/t15?,16?,17-,18?,19+/m1/s1
InChIKeyAZDNCEYOFMNMSH-ORAQKYPQSA-N
XLogP3.40
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 134867283) is [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccccc2)C(NC(=O)OCC(Cl)(Cl)Cl)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is AZDNCEYOFMNMSH-ORAQKYPQSA-N. The full InChI is InChI=1S/C21H24Cl3NO9S/c1-11(26)30-9-15-17(32-12(2)27)18(33-13(3)28)16(25-20(29)31-10-21(22,23)24)19(34-15)35-14-7-5-4-6-8-14/h4-8,15-19H,9-10H2,1-3H3,(H,25,29)/t15?,16?,17-,18?,19+/m1/s1.
What are the key properties of [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 572.85 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3,4-diacetyloxy-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134867283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).