[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate

C17H18Cl2FN3O5S — CID 147853349

IUPAC[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C17H18Cl2FN3O5S/c1-7-15(22-23-21)16(27-9(3)25)13(6-26-8(2)24)28-17(7)29-14-5-11(19)10(18)4-12(14)20/h4-5,7,13,15-17H,6H2,1-3H3/t7?,13?,15-,16+,17-/m1/s1
InChIKeyHVGDFGNVBKAXGV-DMUSXDMLSA-N
MW466.32 g/mol
LogP4.76
Rot. Bonds6

About [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate

[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate (PubChem CID 147853349) has the molecular formula C17H18Cl2FN3O5S and a molecular weight of 466.32 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
PubChem CID147853349
Molecular FormulaC17H18Cl2FN3O5S
Molecular Weight466.32 g/mol
Exact Mass465.03
IUPAC Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C17H18Cl2FN3O5S/c1-7-15(22-23-21)16(27-9(3)25)13(6-26-8(2)24)28-17(7)29-14-5-11(19)10(18)4-12(14)20/h4-5,7,13,15-17H,6H2,1-3H3/t7?,13?,15-,16+,17-/m1/s1
InChIKeyHVGDFGNVBKAXGV-DMUSXDMLSA-N
XLogP4.76
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 167602219
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468230
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 159444331
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 149390549
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 155657451
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122467908
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
CID 122443420
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 155433507
[(3R,5S,6R)-5-acetyloxy-4-azido-6-[(5-chloro-6-cyano-3-pyridinyl)sulfanyl]-3-methyloxan-2-yl]methyl acetate
CID 159588233
[(3R,6R)-3-acetyloxy-4-azido-6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
CID 174018657
[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 166587004
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate (CID 147853349) is [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cc(Cl)c(Cl)cc2F)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
The InChIKey is HVGDFGNVBKAXGV-DMUSXDMLSA-N. The full InChI is InChI=1S/C17H18Cl2FN3O5S/c1-7-15(22-23-21)16(27-9(3)25)13(6-26-8(2)24)28-17(7)29-14-5-11(19)10(18)4-12(14)20/h4-5,7,13,15-17H,6H2,1-3H3/t7?,13?,15-,16+,17-/m1/s1.
What are the key properties of [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate has a molecular weight of 466.32 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-3-acetyloxy-4-azido-6-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 147853349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).