(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one

C11H10N2O3 — CID 6711601

IUPAC(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one
SMILESO=C1N[C@@H](O)[C@@H]2ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C11H10N2O3/c14-10-7-8(6-4-2-1-3-5-6)13-16-9(7)11(15)12-10/h1-5,7,9,11,15H,(H,12,14)/t7-,9+,11-/m0/s1
InChIKeyKSXQFTBQVDROHD-NMLBEHRDSA-N
MW218.21 g/mol
LogP-0.15
Rot. Bonds1

About (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one

(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one (PubChem CID 6711601) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one
PubChem CID6711601
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one
SMILESO=C1N[C@@H](O)[C@@H]2ON=C(c3ccccc3)[C@H]12
InChIInChI=1S/C11H10N2O3/c14-10-7-8(6-4-2-1-3-5-6)13-16-9(7)11(15)12-10/h1-5,7,9,11,15H,(H,12,14)/t7-,9+,11-/m0/s1
InChIKeyKSXQFTBQVDROHD-NMLBEHRDSA-N
XLogP-0.15
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one?
The IUPAC name of (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one (CID 6711601) is (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one is O=C1N[C@@H](O)[C@@H]2ON=C(c3ccccc3)[C@H]12.
What is the InChIKey of (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one?
The InChIKey is KSXQFTBQVDROHD-NMLBEHRDSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10-7-8(6-4-2-1-3-5-6)13-16-9(7)11(15)12-10/h1-5,7,9,11,15H,(H,12,14)/t7-,9+,11-/m0/s1.
What are the key properties of (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one?
(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one has a molecular weight of 218.21 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 6711601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).