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

C27H27F3O4S — CID 10625324

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

(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane (PubChem CID 10625324) has the molecular formula C27H27F3O4S and a molecular weight of 504.57 g/mol. Its IUPAC name is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane.

Molecular Properties

• Compound Name: (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
• PubChem CID: 10625324
• Molecular Formula: C27H27F3O4S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.16
• IUPAC Name: (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane
• SMILES: C=C1C2(CCCCC2)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H27F3O4S/c1-3-33-26(27(28,29)30)25(20-17-22-13-7-4-8-14-22,35(31,32)23-15-9-5-10-16-23)21(2)24(34-26)18-11-6-12-19-24/h4-5,7-10,13-16H,2-3,6,11-12,18-19H2,1H3/t25-,26+/m0/s1
• InChIKey: ACCWRPZHBNWKFD-IZZNHLLZSA-N
• XLogP: 5.84
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.84
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)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane?

The IUPAC name of (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane (CID 10625324) is (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane.

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

The canonical SMILES for (2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane is C=C1C2(CCCCC2)O[C@@](OCC)(C(F)(F)F)[C@@]1(C#Cc1ccccc1)S(=O)(=O)c1ccccc1.

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

The InChIKey is ACCWRPZHBNWKFD-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H27F3O4S/c1-3-33-26(27(28,29)30)25(20-17-22-13-7-4-8-14-22,35(31,32)23-15-9-5-10-16-23)21(2)24(34-26)18-11-6-12-19-24/h4-5,7-10,13-16H,2-3,6,11-12,18-19H2,1H3/t25-,26+/m0/s1.

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

(2S,3S)-3-(benzenesulfonyl)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane has a molecular weight of 504.57 g/mol, XLogP of 5.84, 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)-2-ethoxy-4-methylidene-3-(2-phenylethynyl)-2-(trifluoromethyl)-1-oxaspiro[4.5]decane is sourced from PubChem (CID 10625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).