(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate

C27H34NO7+ — CID 20756858

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
SMILESCOc1ccc(C(O)(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H34NO7/c1-28(2)19-9-10-20(28)16-21(15-19)35-26(29)27(30,17-7-11-22(31-3)24(13-17)33-5)18-8-12-23(32-4)25(14-18)34-6/h7-14,19-21,30H,15-16H2,1-6H3/q+1
InChIKeyBKJQCHWJYCAMNR-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.05
Rot. Bonds8

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate (PubChem CID 20756858) has the molecular formula C27H34NO7+ and a molecular weight of 484.57 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
PubChem CID20756858
Molecular FormulaC27H34NO7+
Molecular Weight484.57 g/mol
Exact Mass484.23
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
SMILESCOc1ccc(C(O)(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H34NO7/c1-28(2)19-9-10-20(28)16-21(15-19)35-26(29)27(30,17-7-11-22(31-3)24(13-17)33-5)18-8-12-23(32-4)25(14-18)34-6/h7-14,19-21,30H,15-16H2,1-6H3/q+1
InChIKeyBKJQCHWJYCAMNR-UHFFFAOYSA-N
XLogP3.05
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 20756863
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 68539595
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide
CID 160858369
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
2-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 113302772
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3,5-difluorophenyl)-2-hydroxyacetate
CID 90753505
2-amino-2-(3,4-dimethoxyphenyl)propanoic acid;hydrochloride
CID 82133157
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide
CID 158849145
1-cyclobutyl-2-(3,4-dimethoxyphenyl)propan-2-ol
CID 113490189

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate (CID 20756858) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate is COc1ccc(C(O)(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
The InChIKey is BKJQCHWJYCAMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO7/c1-28(2)19-9-10-20(28)16-21(15-19)35-26(29)27(30,17-7-11-22(31-3)24(13-17)33-5)18-8-12-23(32-4)25(14-18)34-6/h7-14,19-21,30H,15-16H2,1-6H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate has a molecular weight of 484.57 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 20756858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).