[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C17H19NO7S — CID 11222754

IUPAC[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H]2NC(=O)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO7S/c1-9(19)22-8-12-14(23-10(2)20)15-13(18-17(21)25-15)16(24-12)26-11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3,(H,18,21)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyXSCAZNVJOYZMRA-QCODTGAPSA-N
MW381.41 g/mol
LogP1.48
Rot. Bonds5

About [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 11222754) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID11222754
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Name[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H]2NC(=O)O[C@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C17H19NO7S/c1-9(19)22-8-12-14(23-10(2)20)15-13(18-17(21)25-15)16(24-12)26-11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3,(H,18,21)/t12-,13-,14-,15-,16+/m1/s1
InChIKeyXSCAZNVJOYZMRA-QCODTGAPSA-N
XLogP1.48
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 11222754) is [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H]2NC(=O)O[C@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is XSCAZNVJOYZMRA-QCODTGAPSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-9(19)22-8-12-14(23-10(2)20)15-13(18-17(21)25-15)16(24-12)26-11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3,(H,18,21)/t12-,13-,14-,15-,16+/m1/s1.
What are the key properties of [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 381.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,7S,7aR)-7-acetyloxy-2-oxo-4-phenylsulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 11222754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).