1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one

C25H30NO2+ — CID 91553607

IUPAC1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one
SMILESCC(C(=O)CC1CC2C3O[C@@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30NO2/c1-25(18-10-6-4-7-11-18,19-12-8-5-9-13-19)22(27)16-17-14-20-23-24(28-23)21(15-17)26(20,2)3/h4-13,17,20-21,23-24H,14-16H2,1-3H3/q+1/t17?,20-,21?,23+,24?/m0/s1
InChIKeyMKPRRSJTNGADDO-ZXBPEIMXSA-N
MW376.52 g/mol
LogP3.96
Rot. Bonds5

About 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one

1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one (PubChem CID 91553607) has the molecular formula C25H30NO2+ and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one.

Molecular Properties

Compound Name1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one
PubChem CID91553607
Molecular FormulaC25H30NO2+
Molecular Weight376.52 g/mol
Exact Mass376.23
IUPAC Name1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one
SMILESCC(C(=O)CC1CC2C3O[C@@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30NO2/c1-25(18-10-6-4-7-11-18,19-12-8-5-9-13-19)22(27)16-17-14-20-23-24(28-23)21(15-17)26(20,2)3/h4-13,17,20-21,23-24H,14-16H2,1-3H3/q+1/t17?,20-,21?,23+,24?/m0/s1
InChIKeyMKPRRSJTNGADDO-ZXBPEIMXSA-N
XLogP3.96
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
CID 163983067
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
2,2-diphenylpentan-3-one
CID 70793023
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
CID 24797753
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one?
The IUPAC name of 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one (CID 91553607) is 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one.
What is the SMILES notation for 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one?
The canonical SMILES for 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one is CC(C(=O)CC1CC2C3O[C@@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one?
The InChIKey is MKPRRSJTNGADDO-ZXBPEIMXSA-N. The full InChI is InChI=1S/C25H30NO2/c1-25(18-10-6-4-7-11-18,19-12-8-5-9-13-19)22(27)16-17-14-20-23-24(28-23)21(15-17)26(20,2)3/h4-13,17,20-21,23-24H,14-16H2,1-3H3/q+1/t17?,20-,21?,23+,24?/m0/s1.
What are the key properties of 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one?
1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one has a molecular weight of 376.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one is sourced from PubChem (CID 91553607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).