[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate

C17H18ClF3N4O6S — CID 174018657

IUPAC[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
SMILESCOC1C(N=[N+]=[N-])[C@@H](OC(C)=O)C(COC(C)=O)O[C@@H]1Sc1cc(Cl)cnc1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O6S/c1-7(26)29-6-10-13(30-8(2)27)12(24-25-22)14(28-3)16(31-10)32-11-4-9(18)5-23-15(11)17(19,20)21/h4-5,10,12-14,16H,6H2,1-3H3/t10?,12?,13-,14?,16+/m0/s1
InChIKeyKPBSXEJOKLDNQI-IGXCMMJKSA-N
MW498.87 g/mol
LogP3.76
Rot. Bonds7

About [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate

[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate (PubChem CID 174018657) has the molecular formula C17H18ClF3N4O6S and a molecular weight of 498.87 g/mol. Its IUPAC name is [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
PubChem CID174018657
Molecular FormulaC17H18ClF3N4O6S
Molecular Weight498.87 g/mol
Exact Mass498.06
IUPAC Name[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
SMILESCOC1C(N=[N+]=[N-])[C@@H](OC(C)=O)C(COC(C)=O)O[C@@H]1Sc1cc(Cl)cnc1C(F)(F)F
InChIInChI=1S/C17H18ClF3N4O6S/c1-7(26)29-6-10-13(30-8(2)27)12(24-25-22)14(28-3)16(31-10)32-11-4-9(18)5-23-15(11)17(19,20)21/h4-5,10,12-14,16H,6H2,1-3H3/t10?,12?,13-,14?,16+/m0/s1
InChIKeyKPBSXEJOKLDNQI-IGXCMMJKSA-N
XLogP3.76
TPSA132.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.87
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
CID 155570933
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 166587004
[(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate
CID 161027448
[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 147853349
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122443372
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122468180
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 139581445
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 155657451
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122443420
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122467908
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-tri(propan-2-yl)silylsulfanyloxan-2-yl]methyl acetate
CID 140942870

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate (CID 174018657) is [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate is COC1C(N=[N+]=[N-])[C@@H](OC(C)=O)C(COC(C)=O)O[C@@H]1Sc1cc(Cl)cnc1C(F)(F)F.
What is the InChIKey of [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate?
The InChIKey is KPBSXEJOKLDNQI-IGXCMMJKSA-N. The full InChI is InChI=1S/C17H18ClF3N4O6S/c1-7(26)29-6-10-13(30-8(2)27)12(24-25-22)14(28-3)16(31-10)32-11-4-9(18)5-23-15(11)17(19,20)21/h4-5,10,12-14,16H,6H2,1-3H3/t10?,12?,13-,14?,16+/m0/s1.
What are the key properties of [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate?
[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate has a molecular weight of 498.87 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 174018657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).