(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene

C18H23NO2 — CID 102213668

IUPAC(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene
SMILESCC1(C)O[C@@H]2[C@@H](CN3[C@H](c4ccccc4)CC=CC[C@@H]23)O1
InChIInChI=1S/C18H23NO2/c1-18(2)20-16-12-19-14(13-8-4-3-5-9-13)10-6-7-11-15(19)17(16)21-18/h3-9,14-17H,10-12H2,1-2H3/t14-,15-,16+,17-/m0/s1
InChIKeyUBHZKSLRWHIKCK-NXOAAHMSSA-N
MW285.39 g/mol
LogP3.28
Rot. Bonds1

About (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene

(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene (PubChem CID 102213668) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene.

Molecular Properties

Compound Name(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene
PubChem CID102213668
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene
SMILESCC1(C)O[C@@H]2[C@@H](CN3[C@H](c4ccccc4)CC=CC[C@@H]23)O1
InChIInChI=1S/C18H23NO2/c1-18(2)20-16-12-19-14(13-8-4-3-5-9-13)10-6-7-11-15(19)17(16)21-18/h3-9,14-17H,10-12H2,1-2H3/t14-,15-,16+,17-/m0/s1
InChIKeyUBHZKSLRWHIKCK-NXOAAHMSSA-N
XLogP3.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene?
The IUPAC name of (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene (CID 102213668) is (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene.
What is the SMILES notation for (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene?
The canonical SMILES for (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene is CC1(C)O[C@@H]2[C@@H](CN3[C@H](c4ccccc4)CC=CC[C@@H]23)O1.
What is the InChIKey of (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene?
The InChIKey is UBHZKSLRWHIKCK-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2)20-16-12-19-14(13-8-4-3-5-9-13)10-6-7-11-15(19)17(16)21-18/h3-9,14-17H,10-12H2,1-2H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene?
(1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene has a molecular weight of 285.39 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S)-4,4-dimethyl-9-phenyl-3,5-dioxa-8-azatricyclo[6.5.0.02,6]tridec-11-ene is sourced from PubChem (CID 102213668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).