5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate

C23H40NO3+ — CID 70591199

IUPAC5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate
SMILESO=C(OC1CC[N+]2(CCCCC2)C1)C(O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H40NO3/c25-22(27-21-14-17-24(18-21)15-8-3-9-16-24)23(26,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h19-21,26H,1-18H2/q+1
InChIKeyKPPHNAQRURHWRJ-UHFFFAOYSA-N
MW378.58 g/mol
LogP4.19
Rot. Bonds4

About 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate

5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate (PubChem CID 70591199) has the molecular formula C23H40NO3+ and a molecular weight of 378.58 g/mol. Its IUPAC name is 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate.

Molecular Properties

Compound Name5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate
PubChem CID70591199
Molecular FormulaC23H40NO3+
Molecular Weight378.58 g/mol
Exact Mass378.30
IUPAC Name5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate
SMILESO=C(OC1CC[N+]2(CCCCC2)C1)C(O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C23H40NO3/c25-22(27-21-14-17-24(18-21)15-8-3-9-16-24)23(26,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h19-21,26H,1-18H2/q+1
InChIKeyKPPHNAQRURHWRJ-UHFFFAOYSA-N
XLogP4.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-dicyclohexyl-2-hydroxyacetate
CID 90679475
[(1R,2R,5R)-8-azabicyclo[3.2.1]octan-2-yl] 2,2-dicyclohexyl-2-hydroxyacetate
CID 90679483
[(1R,2R,5R)-8-propyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-dicyclohexyl-2-hydroxyacetate
CID 90679484
[(1R,2R,5R)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-dicyclohexyl-2-hydroxyacetate
CID 90679486
[(1R,2R,5R)-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octan-2-yl] 2,2-dicyclohexyl-2-hydroxyacetate
CID 90679488
5-Azoniaspiro[4.5]decan-3-yl 2-cyclopentyl-2-hydroxypropanoate bromide
CID 20334112
5-Azoniaspiro[4.5]decan-3-yl 2-cyclopentyl-2-hydroxypropanoate
CID 20334113
5-Azoniaspiro[4.5]decan-3-yl 2,2-dicyclopentyl-2-hydroxyacetate bromide
CID 20334118
5-Azoniaspiro[4.5]decan-3-yl 2,2-dicyclopentyl-2-hydroxyacetate
CID 20334119
5-Azoniaspiro[4.5]decan-3-yl 2-butyl-2-hydroxyhexanoate bromide
CID 20334143
5-Azoniaspiro[4.5]decan-3-yl 2-butyl-2-hydroxyhexanoate
CID 20334144
8-Oxa-5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclopentyl-2-hydroxyacetate chloride
CID 20334169

Frequently Asked Questions

What is the IUPAC name of 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate?
The IUPAC name of 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate (CID 70591199) is 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate.
What is the SMILES notation for 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate?
The canonical SMILES for 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate is O=C(OC1CC[N+]2(CCCCC2)C1)C(O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate?
The InChIKey is KPPHNAQRURHWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO3/c25-22(27-21-14-17-24(18-21)15-8-3-9-16-24)23(26,19-10-4-1-5-11-19)20-12-6-2-7-13-20/h19-21,26H,1-18H2/q+1.
What are the key properties of 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate?
5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate has a molecular weight of 378.58 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate is sourced from PubChem (CID 70591199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).