[(3aR,4S,6R,7S,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 11487424

IUPAC[(3aR,4S,6R,7S,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)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@@H]1OC(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+/m1/s1
InChIKeyGWNJPNGUSXDTTN-NNIGNNQHSA-N
MW437.47 g/mol
LogP2.04
Rot. Bonds5

About [(3aR,4S,6R,7S,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

[(3aR,4S,6R,7S,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 11487424) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is [(3aR,4S,6R,7S,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[(3aR,4S,6R,7S,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 CID11487424
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Name[(3aR,4S,6R,7S,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)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@@H]1OC(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+/m1/s1
InChIKeyGWNJPNGUSXDTTN-NNIGNNQHSA-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 [(3aR,4S,6R,7S,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

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

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
CID 171773776
[(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
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(4-methylphenyl)sulfanyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 44604366
(3aR,4S,6R,7S,7aR)-3-acetyl-4-ethylsulfanyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
CID 101743428
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(4-methylphenyl)sulfinyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 102293116
methyl (3aR,6S,7aR)-3-acetyl-6-(4-methylphenyl)sulfinyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 164666393
methyl (3aR,6S,7aR)-3-acetyl-6-(4-methylphenyl)sulfanyl-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 164666396
[(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
[(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
prop-2-enyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
CID 134814342
benzyl (3aS,4R,7aR)-7-acetyloxy-6-(acetyloxymethyl)-4-(4-methylphenyl)sulfanyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazole-3-carboxylate
CID 134814343
(3aS,4R,7aR)-7-hydroxy-6-(hydroxymethyl)-4-(4-methylphenyl)sulfanyl-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
CID 134814378

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,7S,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 [(3aR,4S,6R,7S,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 11487424) is [(3aR,4S,6R,7S,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 [(3aR,4S,6R,7S,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 [(3aR,4S,6R,7S,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)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H]2[C@@H](OC(=O)N2C(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,4S,6R,7S,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-NNIGNNQHSA-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+/m1/s1.
What are the key properties of [(3aR,4S,6R,7S,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?
[(3aR,4S,6R,7S,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 [(3aR,4S,6R,7S,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 11487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).