methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate

C14H17NO7 — CID 53497199

IUPACmethyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2
InChIInChI=1S/C14H17NO7/c1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h4-7H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyXSDLUYUFBVGJHN-MJBXVCDLSA-N
MW311.29 g/mol
LogP-0.60
Rot. Bonds2

About methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate

methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate (PubChem CID 53497199) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
PubChem CID53497199
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Namemethyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2
InChIInChI=1S/C14H17NO7/c1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h4-7H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyXSDLUYUFBVGJHN-MJBXVCDLSA-N
XLogP-0.60
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate with MolForge

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Related Compounds

dimethyl (3S,6S,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497198
trimethyl (3S,6R,7R,7aS)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7,7a-tricarboxylate
CID 53497337
methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate
CID 139091980
dimethyl (3R,6R,7aR)-3-acetyl-3-methyl-5-oxo-6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 53497339

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
The IUPAC name of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate (CID 53497199) is methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate.
What is the SMILES notation for methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
The canonical SMILES for methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate is COC(=O)[C@]12CO[C@@](C)(C(C)=O)N1C(=O)[C@@]1(CCOC1=O)C2.
What is the InChIKey of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
The InChIKey is XSDLUYUFBVGJHN-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H17NO7/c1-8(16)12(2)15-9(17)13(4-5-21-10(13)18)6-14(15,7-22-12)11(19)20-3/h4-7H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate?
methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate has a molecular weight of 311.29 g/mol, XLogP of -0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S,7aS)-3-acetyl-3-methyl-2',5-dioxospiro[1,7-dihydropyrrolo[1,2-c][1,3]oxazole-6,3'-oxolane]-7a-carboxylate is sourced from PubChem (CID 53497199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).