2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

C17H30N2O2+2 — CID 6946344

IUPAC2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC1(C)C[C@@H](C2[NH+]3CC4(C)C[NH+]2CC(C)(C3)C4=O)CCO1
InChIInChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/p+2/t12-,13?,16?,17?/m0/s1
InChIKeyFBXNQYLSNIRUQD-CFPDSQRESA-P
MW294.44 g/mol
LogP-1.09
Rot. Bonds1

About 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one

2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 6946344) has the molecular formula C17H30N2O2+2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
PubChem CID6946344
Molecular FormulaC17H30N2O2+2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
SMILESCC1(C)C[C@@H](C2[NH+]3CC4(C)C[NH+]2CC(C)(C3)C4=O)CCO1
InChIInChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/p+2/t12-,13?,16?,17?/m0/s1
InChIKeyFBXNQYLSNIRUQD-CFPDSQRESA-P
XLogP-1.09
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one with MolForge

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Related Compounds

Spiro(1,3-diazatricyclo(3.3.1.1(sup 3,7))decane-2,4'-(4H)pyran)-6-one, tetrahydro-2',2',5,7-tetramethyl-
CID 818050
(1r,5R,7S)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one
CID 651905
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 16407983
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 16408264
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 42648031
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 817035
2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 817036
2-(2,2-Dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 4247517
5,7-Dimethylspiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,4'-oxane]-6-one
CID 4247916
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 6946345
2',2',5,7-Tetramethylspiro[1,3-diazoniatricyclo[3.3.1.13,7]decane-2,4'-oxane]-6-one
CID 6946481
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-ol
CID 7079076

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one (CID 6946344) is 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is CC1(C)C[C@@H](C2[NH+]3CC4(C)C[NH+]2CC(C)(C3)C4=O)CCO1.
What is the InChIKey of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is FBXNQYLSNIRUQD-CFPDSQRESA-P. The full InChI is InChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/p+2/t12-,13?,16?,17?/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one?
2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 294.44 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 6946344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).