methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C14H23NO7 — CID 46704325

IUPACmethyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](O)(CO)[C@]2(C)O
InChIInChI=1S/C14H23NO7/c1-11(2,3)9-15-8(17)14(20,6-16)12(4,19)13(15,7-22-9)10(18)21-5/h9,16,19-20H,6-7H2,1-5H3/t9-,12-,13+,14+/m1/s1
InChIKeyZRDXRGNPCCCEMR-QQUHWDOBSA-N
MW317.34 g/mol
LogP-1.38
Rot. Bonds2

About methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 46704325) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID46704325
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Namemethyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](O)(CO)[C@]2(C)O
InChIInChI=1S/C14H23NO7/c1-11(2,3)9-15-8(17)14(20,6-16)12(4,19)13(15,7-22-9)10(18)21-5/h9,16,19-20H,6-7H2,1-5H3/t9-,12-,13+,14+/m1/s1
InChIKeyZRDXRGNPCCCEMR-QQUHWDOBSA-N
XLogP-1.38
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhex-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884729
(3S,6R,7aR)-3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11833469
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
(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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 46704325) is methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@](O)(CO)[C@]2(C)O.
What is the InChIKey of methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is ZRDXRGNPCCCEMR-QQUHWDOBSA-N. The full InChI is InChI=1S/C14H23NO7/c1-11(2,3)9-15-8(17)14(20,6-16)12(4,19)13(15,7-22-9)10(18)21-5/h9,16,19-20H,6-7H2,1-5H3/t9-,12-,13+,14+/m1/s1.
What are the key properties of methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 317.34 g/mol, XLogP of -1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7R,7aR)-3-tert-butyl-6,7-dihydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 46704325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).