methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

C24H33NO14 — CID 71813644

IUPACmethyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C(C)(C)[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H33NO14/c1-11(26)25-17-15(38-22(25)32)9-24(21(31)34-8,23(5,6)20(30)33-7)39-19(17)18(37-14(4)29)16(36-13(3)28)10-35-12(2)27/h15-19H,9-10H2,1-8H3/t15-,16+,17+,18+,19+,24+/m0/s1
InChIKeyIRSNJJZLTKNIQO-OZFHTVPPSA-N
MW559.52 g/mol
LogP0.05
Rot. Bonds9

About methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate

methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (PubChem CID 71813644) has the molecular formula C24H33NO14 and a molecular weight of 559.52 g/mol. Its IUPAC name is methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
PubChem CID71813644
Molecular FormulaC24H33NO14
Molecular Weight559.52 g/mol
Exact Mass559.19
IUPAC Namemethyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C(C)(C)[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C24H33NO14/c1-11(26)25-17-15(38-22(25)32)9-24(21(31)34-8,23(5,6)20(30)33-7)39-19(17)18(37-14(4)29)16(36-13(3)28)10-35-12(2)27/h15-19H,9-10H2,1-8H3/t15-,16+,17+,18+,19+,24+/m0/s1
InChIKeyIRSNJJZLTKNIQO-OZFHTVPPSA-N
XLogP0.05
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11627664
methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813037
methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-[(1R)-2-oxocyclohexyl]-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 102428812

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate (CID 71813644) is methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is COC(=O)C(C)(C)[C@]1(C(=O)OC)C[C@@H]2OC(=O)N(C(C)=O)[C@H]2[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
The InChIKey is IRSNJJZLTKNIQO-OZFHTVPPSA-N. The full InChI is InChI=1S/C24H33NO14/c1-11(26)25-17-15(38-22(25)32)9-24(21(31)34-8,23(5,6)20(30)33-7)39-19(17)18(37-14(4)29)16(36-13(3)28)10-35-12(2)27/h15-19H,9-10H2,1-8H3/t15-,16+,17+,18+,19+,24+/m0/s1.
What are the key properties of methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate?
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate has a molecular weight of 559.52 g/mol, XLogP of 0.05, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 71813644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).