[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate

C19H24ClN3O5S — CID 149390549

IUPAC[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SCCc2ccccc2Cl)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C19H24ClN3O5S/c1-11-17(22-23-21)18(27-13(3)25)16(10-26-12(2)24)28-19(11)29-9-8-14-6-4-5-7-15(14)20/h4-7,11,16-19H,8-10H2,1-3H3/t11?,16?,17-,18+,19-/m1/s1
InChIKeyYNLBAYFVQPDERW-TWFYHJSMSA-N
MW441.94 g/mol
LogP4.15
Rot. Bonds8

About [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate

[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate (PubChem CID 149390549) has the molecular formula C19H24ClN3O5S and a molecular weight of 441.94 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
PubChem CID149390549
Molecular FormulaC19H24ClN3O5S
Molecular Weight441.94 g/mol
Exact Mass441.11
IUPAC Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SCCc2ccccc2Cl)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C19H24ClN3O5S/c1-11-17(22-23-21)18(27-13(3)25)16(10-26-12(2)24)28-19(11)29-9-8-14-6-4-5-7-15(14)20/h4-7,11,16-19H,8-10H2,1-3H3/t11?,16?,17-,18+,19-/m1/s1
InChIKeyYNLBAYFVQPDERW-TWFYHJSMSA-N
XLogP4.15
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.15
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(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-(4,5-dichloro-2-fluorophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 147853349
[(3R,5S,6R)-3-acetyloxy-4-azido-6-(3-chloro-4-cyanophenyl)sulfanyl-5-methyloxan-2-yl]methyl acetate
CID 167602219
[(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
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate (CID 149390549) is [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](SCCc2ccccc2Cl)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-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
The InChIKey is YNLBAYFVQPDERW-TWFYHJSMSA-N. The full InChI is InChI=1S/C19H24ClN3O5S/c1-11-17(22-23-21)18(27-13(3)25)16(10-26-12(2)24)28-19(11)29-9-8-14-6-4-5-7-15(14)20/h4-7,11,16-19H,8-10H2,1-3H3/t11?,16?,17-,18+,19-/m1/s1.
What are the key properties of [(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 441.94 g/mol, XLogP of 4.15, 8 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-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 149390549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).