[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate

C18H25N3O5S — CID 118883365

IUPAC[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCCCCOC1[C@@H](Sc2ccccc2)OC(COC(C)=O)[C@@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C18H25N3O5S/c1-3-4-10-24-17-15(20-21-19)16(23)14(11-25-12(2)22)26-18(17)27-13-8-6-5-7-9-13/h5-9,14-18,23H,3-4,10-11H2,1-2H3/t14?,15-,16+,17?,18+/m0/s1
InChIKeyGRHLWUJRRDHAEW-USFGWYQBSA-N
MW395.48 g/mol
LogP3.29
Rot. Bonds9

About [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate

[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 118883365) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID118883365
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCCCCOC1[C@@H](Sc2ccccc2)OC(COC(C)=O)[C@@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C18H25N3O5S/c1-3-4-10-24-17-15(20-21-19)16(23)14(11-25-12(2)22)26-18(17)27-13-8-6-5-7-9-13/h5-9,14-18,23H,3-4,10-11H2,1-2H3/t14?,15-,16+,17?,18+/m0/s1
InChIKeyGRHLWUJRRDHAEW-USFGWYQBSA-N
XLogP3.29
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate
CID 118910937
[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 51031882
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 70920985
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 118883365) is [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate is CCCCOC1[C@@H](Sc2ccccc2)OC(COC(C)=O)[C@@H](O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is GRHLWUJRRDHAEW-USFGWYQBSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-3-4-10-24-17-15(20-21-19)16(23)14(11-25-12(2)22)26-18(17)27-13-8-6-5-7-9-13/h5-9,14-18,23H,3-4,10-11H2,1-2H3/t14?,15-,16+,17?,18+/m0/s1.
What are the key properties of [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 395.48 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118883365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).