(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene

C17H21NO3 — CID 162416170

IUPAC(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene
SMILESCC1(C)O[C@H]2O[C@@H]3C=CCN(Cc4ccccc4)[C@H]3[C@H]2O1
InChIInChI=1S/C17H21NO3/c1-17(2)20-15-14-13(19-16(15)21-17)9-6-10-18(14)11-12-7-4-3-5-8-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKeyDINOFRIFFCTFSO-KLHDSHLOSA-N
MW287.36 g/mol
LogP2.30
Rot. Bonds2

About (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene

(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene (PubChem CID 162416170) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene.

Molecular Properties

Compound Name(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene
PubChem CID162416170
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene
SMILESCC1(C)O[C@H]2O[C@@H]3C=CCN(Cc4ccccc4)[C@H]3[C@H]2O1
InChIInChI=1S/C17H21NO3/c1-17(2)20-15-14-13(19-16(15)21-17)9-6-10-18(14)11-12-7-4-3-5-8-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKeyDINOFRIFFCTFSO-KLHDSHLOSA-N
XLogP2.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene with MolForge

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Related Compounds

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CID 3051365
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CID 10858312
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol
CID 70320446
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10588580

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene?
The IUPAC name of (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene (CID 162416170) is (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene.
What is the SMILES notation for (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene?
The canonical SMILES for (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene is CC1(C)O[C@H]2O[C@@H]3C=CCN(Cc4ccccc4)[C@H]3[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene?
The InChIKey is DINOFRIFFCTFSO-KLHDSHLOSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)20-15-14-13(19-16(15)21-17)9-6-10-18(14)11-12-7-4-3-5-8-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene?
(1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene has a molecular weight of 287.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R)-12-benzyl-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene is sourced from PubChem (CID 162416170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).