(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide

C10H17NO3S — CID 95162205

IUPAC(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide
SMILESC[C@@H]1O[C@]2(C[S@@]1=O)C[N+]1([O-])CCC2CC1
InChIInChI=1S/C10H17NO3S/c1-8-14-10(7-15(8)13)6-11(12)4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,9?,10+,11?,15+/m1/s1
InChIKeyUKBQVJGBDCDHNM-STTGPEGZSA-N
MW231.32 g/mol
LogP0.59
Rot. Bonds

About (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide

(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide (PubChem CID 95162205) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide.

Molecular Properties

Compound Name(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide
PubChem CID95162205
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide
SMILESC[C@@H]1O[C@]2(C[S@@]1=O)C[N+]1([O-])CCC2CC1
InChIInChI=1S/C10H17NO3S/c1-8-14-10(7-15(8)13)6-11(12)4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,9?,10+,11?,15+/m1/s1
InChIKeyUKBQVJGBDCDHNM-STTGPEGZSA-N
XLogP0.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide?
The IUPAC name of (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide (CID 95162205) is (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide.
What is the SMILES notation for (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide?
The canonical SMILES for (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide is C[C@@H]1O[C@]2(C[S@@]1=O)C[N+]1([O-])CCC2CC1.
What is the InChIKey of (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide?
The InChIKey is UKBQVJGBDCDHNM-STTGPEGZSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8-14-10(7-15(8)13)6-11(12)4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,9?,10+,11?,15+/m1/s1.
What are the key properties of (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide?
(2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide has a molecular weight of 231.32 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-methyl-1'-oxidospiro[1,3-oxathiolane-5,3'-1-azoniabicyclo[2.2.2]octane] 3-oxide is sourced from PubChem (CID 95162205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).