[(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

C25H27NO7S — CID 134814339

IUPAC[(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H]2[C@@H](OC(=O)N2Cc2ccccc2)C1OC(C)=O
InChIInChI=1S/C25H27NO7S/c1-15-9-11-19(12-10-15)34-24-21-23(22(31-17(3)28)20(32-24)14-30-16(2)27)33-25(29)26(21)13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20?,21-,22?,23+,24+/m0/s1
InChIKeyPPVRHRCEHGJRKY-DGZMEDPXSA-N
MW485.56 g/mol
LogP3.70
Rot. Bonds7

About [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate

[(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (PubChem CID 134814339) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID134814339
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Name[(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
SMILESCC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H]2[C@@H](OC(=O)N2Cc2ccccc2)C1OC(C)=O
InChIInChI=1S/C25H27NO7S/c1-15-9-11-19(12-10-15)34-24-21-23(22(31-17(3)28)20(32-24)14-30-16(2)27)33-25(29)26(21)13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20?,21-,22?,23+,24+/m0/s1
InChIKeyPPVRHRCEHGJRKY-DGZMEDPXSA-N
XLogP3.70
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[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 [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The IUPAC name of [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 134814339) is [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2ccc(C)cc2)[C@@H]2[C@@H](OC(=O)N2Cc2ccccc2)C1OC(C)=O.
What is the InChIKey of [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
The InChIKey is PPVRHRCEHGJRKY-DGZMEDPXSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-15-9-11-19(12-10-15)34-24-21-23(22(31-17(3)28)20(32-24)14-30-16(2)27)33-25(29)26(21)13-18-7-5-4-6-8-18/h4-12,20-24H,13-14H2,1-3H3/t20?,21-,22?,23+,24+/m0/s1.
What are the key properties of [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate?
[(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate has a molecular weight of 485.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-7-acetyloxy-3-benzyl-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate is sourced from PubChem (CID 134814339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).