(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

C15H25NO5 — CID 10859531

IUPAC(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)[C@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(O)C2=O
InChIInChI=1S/C15H25NO5/c1-8(2)9(17)15-7-21-12(13(3,4)5)16(15)11(19)14(6,20)10(15)18/h8-9,12,17,20H,7H2,1-6H3/t9-,12+,14?,15-/m0/s1
InChIKeyOXLJDFMJSAMCGC-HUJBRNGQSA-N
MW299.37 g/mol
LogP0.31
Rot. Bonds2

About (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione

(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (PubChem CID 10859531) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
PubChem CID10859531
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
SMILESCC(C)[C@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(O)C2=O
InChIInChI=1S/C15H25NO5/c1-8(2)9(17)15-7-21-12(13(3,4)5)16(15)11(19)14(6,20)10(15)18/h8-9,12,17,20H,7H2,1-6H3/t9-,12+,14?,15-/m0/s1
InChIKeyOXLJDFMJSAMCGC-HUJBRNGQSA-N
XLogP0.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10880204
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10889694
(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10890910
(3R,7aS)-3-tert-butyl-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10923584
(3R,7aS)-3-tert-butyl-6-hydroperoxy-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10935962
(1S,6R,7S,7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 71776360
7-Hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 85303955
(3R,7S,7aS)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 101170599
(1S,6S,7R)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-(propan-2-yl)-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 164664843
(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 171035849

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The IUPAC name of (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione (CID 10859531) is (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is CC(C)[C@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(O)C2=O.
What is the InChIKey of (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
The InChIKey is OXLJDFMJSAMCGC-HUJBRNGQSA-N. The full InChI is InChI=1S/C15H25NO5/c1-8(2)9(17)15-7-21-12(13(3,4)5)16(15)11(19)14(6,20)10(15)18/h8-9,12,17,20H,7H2,1-6H3/t9-,12+,14?,15-/m0/s1.
What are the key properties of (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione?
(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione has a molecular weight of 299.37 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 10859531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).