4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C13H22N2O3S — CID 123190341

IUPAC4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESC=CC=C(C)S(=O)(=O)N1CCC2(CC1)OCCN2C
InChIInChI=1S/C13H22N2O3S/c1-4-5-12(2)19(16,17)15-8-6-13(7-9-15)14(3)10-11-18-13/h4-5H,1,6-11H2,2-3H3
InChIKeyWVADYEAIOMUTML-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.16
Rot. Bonds3

About 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 123190341) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID123190341
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESC=CC=C(C)S(=O)(=O)N1CCC2(CC1)OCCN2C
InChIInChI=1S/C13H22N2O3S/c1-4-5-12(2)19(16,17)15-8-6-13(7-9-15)14(3)10-11-18-13/h4-5H,1,6-11H2,2-3H3
InChIKeyWVADYEAIOMUTML-UHFFFAOYSA-N
XLogP1.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 123190341) is 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is C=CC=C(C)S(=O)(=O)N1CCC2(CC1)OCCN2C.
What is the InChIKey of 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is WVADYEAIOMUTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-5-12(2)19(16,17)15-8-6-13(7-9-15)14(3)10-11-18-13/h4-5H,1,6-11H2,2-3H3.
What are the key properties of 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 286.40 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-penta-2,4-dien-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 123190341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).