(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol

C13H15NO2 — CID 14090017

IUPAC(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
SMILESO[C@@H]1CCC[C@H]2ON=C(c3ccccc3)[C@@H]12
InChIInChI=1S/C13H15NO2/c15-10-7-4-8-11-12(10)13(14-16-11)9-5-2-1-3-6-9/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11-,12+/m1/s1
InChIKeyDDLOVHHHXCMVIJ-UTUOFQBUSA-N
MW217.27 g/mol
LogP1.95
Rot. Bonds1

About (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol

(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol (PubChem CID 14090017) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
PubChem CID14090017
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
SMILESO[C@@H]1CCC[C@H]2ON=C(c3ccccc3)[C@@H]12
InChIInChI=1S/C13H15NO2/c15-10-7-4-8-11-12(10)13(14-16-11)9-5-2-1-3-6-9/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11-,12+/m1/s1
InChIKeyDDLOVHHHXCMVIJ-UTUOFQBUSA-N
XLogP1.95
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol?
The IUPAC name of (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol (CID 14090017) is (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol.
What is the SMILES notation for (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol?
The canonical SMILES for (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol is O[C@@H]1CCC[C@H]2ON=C(c3ccccc3)[C@@H]12.
What is the InChIKey of (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol?
The InChIKey is DDLOVHHHXCMVIJ-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H15NO2/c15-10-7-4-8-11-12(10)13(14-16-11)9-5-2-1-3-6-9/h1-3,5-6,10-12,15H,4,7-8H2/t10-,11-,12+/m1/s1.
What are the key properties of (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol?
(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol has a molecular weight of 217.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol is sourced from PubChem (CID 14090017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).