9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

C25H39NO3S — CID 142475307

IUPAC9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)=CC(CC(C)(C)c1ccc(S(C)(=O)=O)cc1)N1CCC2(CCOCC2)CC1
InChIInChI=1S/C25H39NO3S/c1-20(2)18-22(26-14-10-25(11-15-26)12-16-29-17-13-25)19-24(3,4)21-6-8-23(9-7-21)30(5,27)28/h6-9,18,22H,10-17,19H2,1-5H3
InChIKeyGRSPUBSDRLPYGS-UHFFFAOYSA-N
MW433.66 g/mol
LogP4.99
Rot. Bonds6

About 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 142475307) has the molecular formula C25H39NO3S and a molecular weight of 433.66 g/mol. Its IUPAC name is 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID142475307
Molecular FormulaC25H39NO3S
Molecular Weight433.66 g/mol
Exact Mass433.27
IUPAC Name9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)=CC(CC(C)(C)c1ccc(S(C)(=O)=O)cc1)N1CCC2(CCOCC2)CC1
InChIInChI=1S/C25H39NO3S/c1-20(2)18-22(26-14-10-25(11-15-26)12-16-29-17-13-25)19-24(3,4)21-6-8-23(9-7-21)30(5,27)28/h6-9,18,22H,10-17,19H2,1-5H3
InChIKeyGRSPUBSDRLPYGS-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (CID 142475307) is 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is CC(C)=CC(CC(C)(C)c1ccc(S(C)(=O)=O)cc1)N1CCC2(CCOCC2)CC1.
What is the InChIKey of 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is GRSPUBSDRLPYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3S/c1-20(2)18-22(26-14-10-25(11-15-26)12-16-29-17-13-25)19-24(3,4)21-6-8-23(9-7-21)30(5,27)28/h6-9,18,22H,10-17,19H2,1-5H3.
What are the key properties of 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 433.66 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-dimethyl-6-(4-methylsulfonylphenyl)hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 142475307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).