(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide

C10H18NO3S+ — CID 138046090

IUPAC(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide
SMILESO=S1(=O)CC[N+]2(CC1)C[C@H]1COC[C@H]1C2
InChIInChI=1S/C10H18NO3S/c12-15(13)3-1-11(2-4-15)5-9-7-14-8-10(9)6-11/h9-10H,1-8H2/q+1/t9-,10+
InChIKeyASZDWMKBYSXRKZ-AOOOYVTPSA-N
MW232.32 g/mol
LogP-0.49
Rot. Bonds

About (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide

(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide (PubChem CID 138046090) has the molecular formula C10H18NO3S+ and a molecular weight of 232.32 g/mol. Its IUPAC name is (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide
PubChem CID138046090
Molecular FormulaC10H18NO3S+
Molecular Weight232.32 g/mol
Exact Mass232.10
IUPAC Name(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide
SMILESO=S1(=O)CC[N+]2(CC1)C[C@H]1COC[C@H]1C2
InChIInChI=1S/C10H18NO3S/c12-15(13)3-1-11(2-4-15)5-9-7-14-8-10(9)6-11/h9-10H,1-8H2/q+1/t9-,10+
InChIKeyASZDWMKBYSXRKZ-AOOOYVTPSA-N
XLogP-0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide with MolForge

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Related Compounds

(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide
CID 138007949
(2,3-dimethyl-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138007946
4-(1,1-dioxo-1,4-thiazinan-4-yl)oxolan-3-ol
CID 130503022
(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138046081
9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
CID 138006218
4-[(1,1-dioxothiolan-3-yl)amino]oxolan-3-ol
CID 60896483
3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride
CID 138007972
(3aS,6aR)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan
CID 139878669
ethane;3-oxabicyclo[3.1.0]hexane
CID 177000090
bicyclo[4.1.0]hepta-1,3,5-triene;4,4-dioxo-1,7,4-dioxathiecan-9-ol
CID 67167227
9,9-dioxo-1-oxa-9λ6-thiaspiro[5.5]undecane-4-carboxylic acid
CID 131461751
4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione
CID 175774466

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide?
The IUPAC name of (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide (CID 138046090) is (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide.
What is the SMILES notation for (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide?
The canonical SMILES for (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide is O=S1(=O)CC[N+]2(CC1)C[C@H]1COC[C@H]1C2.
What is the InChIKey of (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide?
The InChIKey is ASZDWMKBYSXRKZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H18NO3S/c12-15(13)3-1-11(2-4-15)5-9-7-14-8-10(9)6-11/h9-10H,1-8H2/q+1/t9-,10+.
What are the key properties of (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide?
(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide has a molecular weight of 232.32 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide is sourced from PubChem (CID 138046090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).