3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane

C11H21NO6S — CID 171354931

IUPAC3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C)OO2
InChIInChI=1S/C11H21NO6S/c1-4-9-19(13,14)12-7-5-11(6-8-12)17-15-10(2,3)16-18-11/h4-9H2,1-3H3
InChIKeyMQYADQJEEWTGQD-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.16
Rot. Bonds3

About 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane

3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane (PubChem CID 171354931) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
PubChem CID171354931
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
SMILESCCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C)OO2
InChIInChI=1S/C11H21NO6S/c1-4-9-19(13,14)12-7-5-11(6-8-12)17-15-10(2,3)16-18-11/h4-9H2,1-3H3
InChIKeyMQYADQJEEWTGQD-UHFFFAOYSA-N
XLogP1.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
The IUPAC name of 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane (CID 171354931) is 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane is CCCS(=O)(=O)N1CCC2(CC1)OOC(C)(C)OO2.
What is the InChIKey of 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
The InChIKey is MQYADQJEEWTGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-4-9-19(13,14)12-7-5-11(6-8-12)17-15-10(2,3)16-18-11/h4-9H2,1-3H3.
What are the key properties of 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane?
3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane has a molecular weight of 295.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 171354931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).