(3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium

C13H24NO3+ — CID 139206681

IUPAC(3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium
SMILESC[N+]1(C)OCC[C@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H24NO3/c1-14(2)11(6-9-16-14)12-10-15-13(17-12)7-4-3-5-8-13/h11-12H,3-10H2,1-2H3/q+1/t11-,12+/m0/s1
InChIKeyPTKDMIXOXDKWRQ-NWDGAFQWSA-N
MW242.34 g/mol
LogP1.84
Rot. Bonds1

About (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium

(3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium (PubChem CID 139206681) has the molecular formula C13H24NO3+ and a molecular weight of 242.34 g/mol. Its IUPAC name is (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium.

Molecular Properties

Compound Name(3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium
PubChem CID139206681
Molecular FormulaC13H24NO3+
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name(3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium
SMILESC[N+]1(C)OCC[C@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H24NO3/c1-14(2)11(6-9-16-14)12-10-15-13(17-12)7-4-3-5-8-13/h11-12H,3-10H2,1-2H3/q+1/t11-,12+/m0/s1
InChIKeyPTKDMIXOXDKWRQ-NWDGAFQWSA-N
XLogP1.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(14R)-17,19-dioxatricyclo[11.3.2.11,14]nonadecane
CID 135028450
(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]
CID 154535606
2-(1,4-dioxaspiro[4.6]undecan-3-yl)piperidine;hydrochloride
CID 138402066
(3R)-3-[(2R)-2,5-dihydrofuran-2-yl]-1,4-dioxaspiro[4.5]decane
CID 135038138
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
(3aR,6aS)-spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 89101057
(3S,4R,6S)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxane-3,4-diol
CID 101424166
spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]
CID 172725253
(3aS,4R,6S,6aR)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 7064562
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
CID 44660006
CID 70790447
CID 70790447

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium?
The IUPAC name of (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium (CID 139206681) is (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium.
What is the SMILES notation for (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium?
The canonical SMILES for (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium is C[N+]1(C)OCC[C@H]1[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium?
The InChIKey is PTKDMIXOXDKWRQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24NO3/c1-14(2)11(6-9-16-14)12-10-15-13(17-12)7-4-3-5-8-13/h11-12H,3-10H2,1-2H3/q+1/t11-,12+/m0/s1.
What are the key properties of (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium?
(3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium has a molecular weight of 242.34 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,2-oxazolidin-2-ium is sourced from PubChem (CID 139206681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).