methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium

C17H24NO9Y- — CID 58153220

IUPACmethyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C-](C(=O)OC)C[C@H]2OC(=O)N(C)[C@@H]12.[Y]
InChIInChI=1S/C17H24NO9.Y/c1-6-10(24-8(2)19)14(25-9(3)20)15-13-11(27-17(22)18(13)4)7-12(26-15)16(21)23-5;/h10-11,13-15H,6-7H2,1-5H3;/q-1;/t10-,11-,13-,14-,15?;/m1./s1
InChIKeyRNJGKHKJVNAXDJ-ABONDCAASA-N
MW475.28 g/mol
LogP0.57
Rot. Bonds6

About methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium

methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium (PubChem CID 58153220) has the molecular formula C17H24NO9Y- and a molecular weight of 475.28 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium
PubChem CID58153220
Molecular FormulaC17H24NO9Y-
Molecular Weight475.28 g/mol
Exact Mass475.05
IUPAC Namemethyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C-](C(=O)OC)C[C@H]2OC(=O)N(C)[C@@H]12.[Y]
InChIInChI=1S/C17H24NO9.Y/c1-6-10(24-8(2)19)14(25-9(3)20)15-13-11(27-17(22)18(13)4)7-12(26-15)16(21)23-5;/h10-11,13-15H,6-7H2,1-5H3;/q-1;/t10-,11-,13-,14-,15?;/m1./s1
InChIKeyRNJGKHKJVNAXDJ-ABONDCAASA-N
XLogP0.57
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium?
The IUPAC name of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium (CID 58153220) is methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium.
What is the SMILES notation for methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium?
The canonical SMILES for methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1O[C-](C(=O)OC)C[C@H]2OC(=O)N(C)[C@@H]12.[Y].
What is the InChIKey of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium?
The InChIKey is RNJGKHKJVNAXDJ-ABONDCAASA-N. The full InChI is InChI=1S/C17H24NO9.Y/c1-6-10(24-8(2)19)14(25-9(3)20)15-13-11(27-17(22)18(13)4)7-12(26-15)16(21)23-5;/h10-11,13-15H,6-7H2,1-5H3;/q-1;/t10-,11-,13-,14-,15?;/m1./s1.
What are the key properties of methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium?
methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium has a molecular weight of 475.28 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-3-methyl-2-oxo-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-6-ide-6-carboxylate;yttrium is sourced from PubChem (CID 58153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).