(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane

C15H19NO3 — CID 11459657

IUPAC(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)O[C@@H]2[C@@H](CN3O[C@H](c4ccccc4)C[C@@H]23)O1
InChIInChI=1S/C15H19NO3/c1-15(2)17-13-9-16-11(14(13)18-15)8-12(19-16)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13+,14-/m0/s1
InChIKeyRRAKEKNNRHKCEB-FQUUOJAGSA-N
MW261.32 g/mol
LogP2.27
Rot. Bonds1

About (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane

(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane (PubChem CID 11459657) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane
PubChem CID11459657
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane
SMILESCC1(C)O[C@@H]2[C@@H](CN3O[C@H](c4ccccc4)C[C@@H]23)O1
InChIInChI=1S/C15H19NO3/c1-15(2)17-13-9-16-11(14(13)18-15)8-12(19-16)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13+,14-/m0/s1
InChIKeyRRAKEKNNRHKCEB-FQUUOJAGSA-N
XLogP2.27
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 102008825
(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 135078212
(2R,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 11289244
(1R,5S,6R)-6-phenyl-3,7-dioxa-8-azatricyclo[6.3.0.01,5]undecane
CID 11368239
(2S,3aR,4S)-4-(oxan-2-yloxy)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
CID 11449123
(3R,3aS,6S,6aR)-1,6-dimethyl-3-phenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 15429872
(3aS,4S,6R,6aR)-6-benzyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 72736494
(3aS,6aR)-6-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 102228592
(1R)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol
CID 102454681
(1S)-1-[(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-1-phenylethanol
CID 102454687

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane (CID 11459657) is (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane is CC1(C)O[C@@H]2[C@@H](CN3O[C@H](c4ccccc4)C[C@@H]23)O1.
What is the InChIKey of (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane?
The InChIKey is RRAKEKNNRHKCEB-FQUUOJAGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)17-13-9-16-11(14(13)18-15)8-12(19-16)10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane?
(1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane has a molecular weight of 261.32 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,10S)-4,4-dimethyl-10-phenyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 11459657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).