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

C20H23NO8S — CID 134814340

IUPAC[(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)N2C(C)=O)C1OC(C)=O
InChIInChI=1S/C20H23NO8S/c1-10-5-7-14(8-6-10)30-19-16-18(29-20(25)21(16)11(2)22)17(27-13(4)24)15(28-19)9-26-12(3)23/h5-8,15-19H,9H2,1-4H3/t15?,16-,17?,18+,19+/m0/s1
InChIKeyGWNJPNGUSXDTTN-MQDHCWGVSA-N
MW437.47 g/mol
LogP2.04
Rot. Bonds5

About [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-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 134814340) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
PubChem CID134814340
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Name[(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)N2C(C)=O)C1OC(C)=O
InChIInChI=1S/C20H23NO8S/c1-10-5-7-14(8-6-10)30-19-16-18(29-20(25)21(16)11(2)22)17(27-13(4)24)15(28-19)9-26-12(3)23/h5-8,15-19H,9H2,1-4H3/t15?,16-,17?,18+,19+/m0/s1
InChIKeyGWNJPNGUSXDTTN-MQDHCWGVSA-N
XLogP2.04
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate (CID 134814340) is [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-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)N2C(C)=O)C1OC(C)=O.
What is the InChIKey of [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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 GWNJPNGUSXDTTN-MQDHCWGVSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-10-5-7-14(8-6-10)30-19-16-18(29-20(25)21(16)11(2)22)17(27-13(4)24)15(28-19)9-26-12(3)23/h5-8,15-19H,9H2,1-4H3/t15?,16-,17?,18+,19+/m0/s1.
What are the key properties of [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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)-3-acetyl-7-acetyloxy-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 437.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,7aR)-3-acetyl-7-acetyloxy-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 134814340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).