(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride

C20H36Cl2N2O2S2 — CID 76965955

IUPAC(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride
SMILESC[C@@H]1O[C@@]2(CS1)CN1CCC2CC1.C[C@H]1O[C@]2(CS1)CN1CCC2CC1.Cl.Cl
InChIInChI=1S/2C10H17NOS.2ClH/c2*1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;/h2*8-9H,2-7H2,1H3;2*1H/t2*8-,10-;;/m10../s1
InChIKeySKFLGMLYGHWKJG-RXUMEZLZSA-N
MW471.56 g/mol
LogP3.96
Rot. Bonds

About (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride (PubChem CID 76965955) has the molecular formula C20H36Cl2N2O2S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride.

Molecular Properties

Compound Name(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride
PubChem CID76965955
Molecular FormulaC20H36Cl2N2O2S2
Molecular Weight471.56 g/mol
Exact Mass470.16
IUPAC Name(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride
SMILESC[C@@H]1O[C@@]2(CS1)CN1CCC2CC1.C[C@H]1O[C@]2(CS1)CN1CCC2CC1.Cl.Cl
InChIInChI=1S/2C10H17NOS.2ClH/c2*1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;/h2*8-9H,2-7H2,1H3;2*1H/t2*8-,10-;;/m10../s1
InChIKeySKFLGMLYGHWKJG-RXUMEZLZSA-N
XLogP3.96
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride with MolForge

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Related Compounds

2-deuterio-2-(trideuteriomethyl)spiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 71434172
(2S,5S)-2-deuterio-2-(trideuteriomethyl)spiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 163285388
2-methyl-2,4-ditritiospiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 88622566
(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
CID 91810606
(5R)-3-(4-methylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11427027
(2S,4R,4'R)-2-methylspiro[1,3-dioxolane-4,3'-1-azabicyclo[2.2.1]heptane]
CID 10057927
N-methylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-imine
CID 137095060
(5R)-3-(5-propan-2-ylfuran-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 142084309
3-(dimethylamino)-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 43803215
(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320555
(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91139368
5',6'-dichlorospiro[1-azabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]
CID 121320364

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride?
The IUPAC name of (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride (CID 76965955) is (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride.
What is the SMILES notation for (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride?
The canonical SMILES for (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride is C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1.C[C@H]1O[C@]2(CS1)CN1CCC2CC1.Cl.Cl.
What is the InChIKey of (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride?
The InChIKey is SKFLGMLYGHWKJG-RXUMEZLZSA-N. The full InChI is InChI=1S/2C10H17NOS.2ClH/c2*1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;/h2*8-9H,2-7H2,1H3;2*1H/t2*8-,10-;;/m10../s1.
What are the key properties of (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride?
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride has a molecular weight of 471.56 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];(2S,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane];dihydrochloride is sourced from PubChem (CID 76965955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).