methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate

C14H21NO6 — CID 46704326

IUPACmethyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@]1(CO1)[C@]2(C)O
InChIInChI=1S/C14H21NO6/c1-11(2,3)9-15-8(16)14(7-21-14)12(4,18)13(15,6-20-9)10(17)19-5/h9,18H,6-7H2,1-5H3/t9-,12-,13+,14+/m1/s1
InChIKeyOWEWHPQGKANOAW-QQUHWDOBSA-N
MW299.32 g/mol
LogP-0.34
Rot. Bonds1

About methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate

methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate (PubChem CID 46704326) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate
PubChem CID46704326
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namemethyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@]1(CO1)[C@]2(C)O
InChIInChI=1S/C14H21NO6/c1-11(2,3)9-15-8(16)14(7-21-14)12(4,18)13(15,6-20-9)10(17)19-5/h9,18H,6-7H2,1-5H3/t9-,12-,13+,14+/m1/s1
InChIKeyOWEWHPQGKANOAW-QQUHWDOBSA-N
XLogP-0.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate with MolForge

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Related Compounds

(1R,4R,7S,8R)-4-tert-butyl-8-hydroxy-7-methyl-3,10-dioxa-5-azatricyclo[6.3.0.01,5]undecane-6,11-dione
CID 139193002
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1,6-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339367
(3R,3aS,4R,6aS)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 90662143
methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 90662145
methyl (4R)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 362055
(4R)-3a-hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 362056
Methyl 3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 494503
3a-Hydroxy-6a-(hydroxymethyl)-1,3,4-trimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
CID 494504
methyl (3R,6S,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10565202
methyl (3R,6R,7S,7aR)-3-tert-butyl-6,7-dihydroxy-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10589356
methyl (3R,6S,7aR)-3-tert-butyl-6-hydroxy-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10660782

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate?
The IUPAC name of methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate (CID 46704326) is methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate.
What is the SMILES notation for methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate?
The canonical SMILES for methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@]1(CO1)[C@]2(C)O.
What is the InChIKey of methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate?
The InChIKey is OWEWHPQGKANOAW-QQUHWDOBSA-N. The full InChI is InChI=1S/C14H21NO6/c1-11(2,3)9-15-8(16)14(7-21-14)12(4,18)13(15,6-20-9)10(17)19-5/h9,18H,6-7H2,1-5H3/t9-,12-,13+,14+/m1/s1.
What are the key properties of methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate?
methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate has a molecular weight of 299.32 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7R,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxospiro[1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6,2'-oxirane]-7a-carboxylate is sourced from PubChem (CID 46704326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).