(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole

C13H17NO2 — CID 15429872

IUPAC(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
SMILESC[C@@H]1OC[C@@H]2[C@H]1N(C)O[C@H]2c1ccccc1
InChIInChI=1S/C13H17NO2/c1-9-12-11(8-15-9)13(16-14(12)2)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t9-,11+,12-,13-/m0/s1
InChIKeyPQRJUQIHDKFECJ-RYDUCSDGSA-N
MW219.28 g/mol
LogP2.01
Rot. Bonds1

About (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole

(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole (PubChem CID 15429872) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
PubChem CID15429872
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
SMILESC[C@@H]1OC[C@@H]2[C@H]1N(C)O[C@H]2c1ccccc1
InChIInChI=1S/C13H17NO2/c1-9-12-11(8-15-9)13(16-14(12)2)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t9-,11+,12-,13-/m0/s1
InChIKeyPQRJUQIHDKFECJ-RYDUCSDGSA-N
XLogP2.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[(2R,3aR,4R)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-yl] 1-O-methyl (Z)-but-2-enedioate
CID 11461270
(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 12842095
(4R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-4-methyl-1,2-oxazolidine
CID 134567704
(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-4-methyl-1,2-oxazolidine
CID 135226208
(4R,5R)-5-(4-fluorophenyl)-2-(2-methoxyethyl)-4-methyl-1,2-oxazolidine
CID 145228461
(4R,5R)-5-(3,4-difluorophenyl)-4-ethyl-2-(2-methoxyethyl)-1,2-oxazolidine
CID 145228708
(2R,3aR,4S)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-4-ol
CID 12034806
(2R,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 12842096
2-Phenylperhydro-1,2-oxazolo[3,2-c][1,4]oxazine
CID 85654181
(3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 102008825
3-Phenyl-5-methyl-2-oxa-1-aza-bicyclo[3.3.0]octane
CID 129808591
(3a'r,4's)-4'-(Benzyloxy)tetrahydrodispiro[cyclopropane-1,2'-pyrrolo[1,2-b]isoxazole-3',1''-cyclopropane]
CID 129844080

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
The IUPAC name of (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole (CID 15429872) is (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole.
What is the SMILES notation for (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
The canonical SMILES for (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole is C[C@@H]1OC[C@@H]2[C@H]1N(C)O[C@H]2c1ccccc1.
What is the InChIKey of (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
The InChIKey is PQRJUQIHDKFECJ-RYDUCSDGSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-12-11(8-15-9)13(16-14(12)2)10-6-4-3-5-7-10/h3-7,9,11-13H,8H2,1-2H3/t9-,11+,12-,13-/m0/s1.
What are the key properties of (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole has a molecular weight of 219.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole is sourced from PubChem (CID 15429872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).