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

C18H22ClN3O5S — CID 159444331

IUPAC[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SCc2ccc(Cl)cc2)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H22ClN3O5S/c1-10-16(21-22-20)17(26-12(3)24)15(8-25-11(2)23)27-18(10)28-9-13-4-6-14(19)7-5-13/h4-7,10,15-18H,8-9H2,1-3H3/t10?,15?,16-,17+,18-/m1/s1
InChIKeyLSOPGARONDJWCA-BGQVSKGASA-N
MW427.91 g/mol
LogP4.11
Rot. Bonds7

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

[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate (PubChem CID 159444331) has the molecular formula C18H22ClN3O5S and a molecular weight of 427.91 g/mol. Its IUPAC name is [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate
PubChem CID159444331
Molecular FormulaC18H22ClN3O5S
Molecular Weight427.91 g/mol
Exact Mass427.10
IUPAC Name[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](SCc2ccc(Cl)cc2)C(C)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C18H22ClN3O5S/c1-10-16(21-22-20)17(26-12(3)24)15(8-25-11(2)23)27-18(10)28-9-13-4-6-14(19)7-5-13/h4-7,10,15-18H,8-9H2,1-3H3/t10?,15?,16-,17+,18-/m1/s1
InChIKeyLSOPGARONDJWCA-BGQVSKGASA-N
XLogP4.11
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.11
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'}

Analyze [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 149390549
[(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
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide
CID 175223035
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(5-bromo-2-fluorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468230
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate (CID 159444331) is [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](SCc2ccc(Cl)cc2)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-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
The InChIKey is LSOPGARONDJWCA-BGQVSKGASA-N. The full InChI is InChI=1S/C18H22ClN3O5S/c1-10-16(21-22-20)17(26-12(3)24)15(8-25-11(2)23)27-18(10)28-9-13-4-6-14(19)7-5-13/h4-7,10,15-18H,8-9H2,1-3H3/t10?,15?,16-,17+,18-/m1/s1.
What are the key properties of [(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate?
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 427.91 g/mol, XLogP of 4.11, 7 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-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159444331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).