(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane

C25H31F3O4S — CID 10528868

About (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane

(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane (PubChem CID 10528868) has the molecular formula C25H31F3O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane.

Molecular Properties

• Compound Name: (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
• PubChem CID: 10528868
• Molecular Formula: C25H31F3O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.19
• IUPAC Name: (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
• SMILES: C=C1C2(CCCCC2)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H31F3O4S/c1-6-31-24(25(26,27)28)23(18-17-21(3,4)5,33(29,30)20-13-9-7-10-14-20)19(2)22(32-24)15-11-8-12-16-22/h7,9-10,13-14H,2,6,8,11-12,15-16H2,1,3-5H3/t23-,24+/m0/s1
• InChIKey: FJLOOSBBPLNPJM-BJKOFHAPSA-N
• XLogP: 5.83
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane?

The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane (CID 10528868) is (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane.

What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane?

The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane is C=C1C2(CCCCC2)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane?

The InChIKey is FJLOOSBBPLNPJM-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H31F3O4S/c1-6-31-24(25(26,27)28)23(18-17-21(3,4)5,33(29,30)20-13-9-7-10-14-20)19(2)22(32-24)15-11-8-12-16-22/h7,9-10,13-14H,2,6,8,11-12,15-16H2,1,3-5H3/t23-,24+/m0/s1.

What are the key properties of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane?

(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane has a molecular weight of 484.58 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.5]decane is sourced from PubChem (CID 10528868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).