(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

C15H25NO6 — CID 10935962

IUPAC(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
SMILESCC(C)[C@@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(OO)C2=O
InChIInChI=1S/C15H25NO6/c1-8(2)9(17)15-7-21-12(13(3,4)5)16(15)11(19)14(6,22-20)10(15)18/h8-9,12,17,20H,7H2,1-6H3/t9-,12-,14?,15+/m1/s1
InChIKeyIVPFRCUDOUXIBG-DALHDNOFSA-N
MW315.37 g/mol
LogP0.80
Rot. Bonds3

About (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

(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 (PubChem CID 10935962) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10935962
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(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
SMILESCC(C)[C@@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(OO)C2=O
InChIInChI=1S/C15H25NO6/c1-8(2)9(17)15-7-21-12(13(3,4)5)16(15)11(19)14(6,22-20)10(15)18/h8-9,12,17,20H,7H2,1-6H3/t9-,12-,14?,15+/m1/s1
InChIKeyIVPFRCUDOUXIBG-DALHDNOFSA-N
XLogP0.80
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(OO)C2=O.
What is the InChIKey of (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?
The InChIKey is IVPFRCUDOUXIBG-DALHDNOFSA-N. The full InChI is InChI=1S/C15H25NO6/c1-8(2)9(17)15-7-21-12(13(3,4)5)16(15)11(19)14(6,22-20)10(15)18/h8-9,12,17,20H,7H2,1-6H3/t9-,12-,14?,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 315.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10935962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).