tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one

C157H171F12N3O26 — CID 159021939

About tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one

tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one (PubChem CID 159021939) has the molecular formula C157H171F12N3O26 and a molecular weight of 2744.07 g/mol. Its IUPAC name is tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one
• PubChem CID: 159021939
• Molecular Formula: C157H171F12N3O26
• Molecular Weight: 2744.07 g/mol
• Exact Mass: 2742.20
• IUPAC Name: tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one
• SMILES: CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.CC=C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.CCC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.Cc1ccc2c(c1)OCC21CCC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)CC1.Cc1ccc2c(c1)OCC21CCC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)CC1.Cc1ccc2c(c1)OCC21CCC([C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)CC1.Cc1ccc2c(c1)OCC21CCC([C@H](C)C(=O)O)CC1.O=C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C26H29NO4.2C25H27NO4.C17H22O3.C16H19F3O.C16H17F3O.C15H17F3O.C14H13F3O2.3CO2/c1-17-8-9-21-23(14-17)31-16-26(21)12-10-19(11-13-26)18(2)24(28)27-22(15-30-25(27)29)20-6-4-3-5-7-20;2*1-17-7-8-20-22(13-17)30-16-25(20)11-9-18(10-12-25)14-23(27)26-21(15-29-24(26)28)19-5-3-2-4-6-19;1-11-3-4-14-15(9-11)20-10-17(14)7-5-13(6-8-17)12(2)16(18)19;2*1-2-11-5-7-15(8-6-11)10-20-14-9-12(16(17,18)19)3-4-13(14)15;1-10-4-6-14(7-5-10)9-19-13-8-11(15(16,17)18)2-3-12(13)14;15-14(16,17)9-1-2-11-12(7-9)19-8-13(11)5-3-10(18)4-6-13;3*2-1-3/h3-9,14,18-19,22H,10-13,15-16H2,1-2H3;2*2-8,13,18,21H,9-12,14-16H2,1H3;3-4,9,12-13H,5-8,10H2,1-2H3,(H,18,19);3-4,9,11H,2,5-8,10H2,1H3;2-4,9H,5-8,10H2,1H3;2-3,8,10H,4-7,9H2,1H3;1-2,7H,3-6,8H2;;;/b;;;;;11-2-;;;;;/t18-,19?,22+,26?;2*18?,21-,25?;12-,13?,17?;;;;;;;/m0110......./s1
• InChIKey: JTUQILROXUKHNV-YICBGTMMSA-N
• XLogP: 34.62
• TPSA: 370.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2744.07
LogP ≤ 5	34.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one?

The IUPAC name of tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one (CID 159021939) is tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one.

What is the SMILES notation for tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one?

The canonical SMILES for tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one is CC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.CC=C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.CCC1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.Cc1ccc2c(c1)OCC21CCC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)CC1.Cc1ccc2c(c1)OCC21CCC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)CC1.Cc1ccc2c(c1)OCC21CCC([C@H](C)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)CC1.Cc1ccc2c(c1)OCC21CCC([C@H](C)C(=O)O)CC1.O=C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one?

The InChIKey is JTUQILROXUKHNV-YICBGTMMSA-N. The full InChI is InChI=1S/C26H29NO4.2C25H27NO4.C17H22O3.C16H19F3O.C16H17F3O.C15H17F3O.C14H13F3O2.3CO2/c1-17-8-9-21-23(14-17)31-16-26(21)12-10-19(11-13-26)18(2)24(28)27-22(15-30-25(27)29)20-6-4-3-5-7-20;2*1-17-7-8-20-22(13-17)30-16-25(20)11-9-18(10-12-25)14-23(27)26-21(15-29-24(26)28)19-5-3-2-4-6-19;1-11-3-4-14-15(9-11)20-10-17(14)7-5-13(6-8-17)12(2)16(18)19;2*1-2-11-5-7-15(8-6-11)10-20-14-9-12(16(17,18)19)3-4-13(14)15;1-10-4-6-14(7-5-10)9-19-13-8-11(15(16,17)18)2-3-12(13)14;15-14(16,17)9-1-2-11-12(7-9)19-8-13(11)5-3-10(18)4-6-13;3*2-1-3/h3-9,14,18-19,22H,10-13,15-16H2,1-2H3;2*2-8,13,18,21H,9-12,14-16H2,1H3;3-4,9,12-13H,5-8,10H2,1-2H3,(H,18,19);3-4,9,11H,2,5-8,10H2,1H3;2-4,9H,5-8,10H2,1H3;2-3,8,10H,4-7,9H2,1H3;1-2,7H,3-6,8H2;;;/b;;;;;11-2-;;;;;/t18-,19?,22+,26?;2*18?,21-,25?;12-,13?,17?;;;;;;;/m0110......./s1.

What are the key properties of tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one?

tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one has a molecular weight of 2744.07 g/mol, XLogP of 34.62, 12 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);4'-ethylidene-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];4'-ethyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];bis((4S)-3-[2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)acetyl]-4-phenyl-1,3-oxazolidin-2-one);(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoic acid;(4S)-3-[(2S)-2-(6-methylspiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-yl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one;4'-methyl-6-(trifluoromethyl)spiro[2H-1-benzofuran-3,1'-cyclohexane];6-(trifluoromethyl)spiro[2H-1-benzofuran-3,4'-cyclohexane]-1'-one is sourced from PubChem (CID 159021939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).