(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane

C31H43F3O4S — CID 10650674

About (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane

(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane (PubChem CID 10650674) has the molecular formula C31H43F3O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane.

Molecular Properties

• Compound Name: (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane
• PubChem CID: 10650674
• Molecular Formula: C31H43F3O4S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.28
• IUPAC Name: (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane
• SMILES: C=C1C2(CCCCCCCCCCC2)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#CC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H43F3O4S/c1-6-37-30(31(32,33)34)29(24-23-27(3,4)5,39(35,36)26-19-15-14-16-20-26)25(2)28(38-30)21-17-12-10-8-7-9-11-13-18-22-28/h14-16,19-20H,2,6-13,17-18,21-22H2,1,3-5H3/t29-,30+/m0/s1
• InChIKey: KONACUOYVCGXTK-XZWHSSHBSA-N
• XLogP: 8.17
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	8.17
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[4.11]hexadecane?

The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane (CID 10650674) is (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane.

What is the SMILES notation for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane?

The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane is C=C1C2(CCCCCCCCCCC2)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[4.11]hexadecane?

The InChIKey is KONACUOYVCGXTK-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H43F3O4S/c1-6-37-30(31(32,33)34)29(24-23-27(3,4)5,39(35,36)26-19-15-14-16-20-26)25(2)28(38-30)21-17-12-10-8-7-9-11-13-18-22-28/h14-16,19-20H,2,6-13,17-18,21-22H2,1,3-5H3/t29-,30+/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[4.11]hexadecane?

(2S,3S)-3-(benzenesulfonyl)-3-(3,3-dimethylbut-1-ynyl)-2-ethoxy-4-methylidene-2-(trifluoromethyl)-1-oxaspiro[4.11]hexadecane has a molecular weight of 568.74 g/mol, XLogP of 8.17, 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[4.11]hexadecane is sourced from PubChem (CID 10650674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).