(1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate

C74H74F3NO19SSi — CID 159538947

About (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate

(1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate (PubChem CID 159538947) has the molecular formula C74H74F3NO19SSi and a molecular weight of 1398.54 g/mol. Its IUPAC name is (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate.

Molecular Properties

• Compound Name: (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
• PubChem CID: 159538947
• Molecular Formula: C74H74F3NO19SSi
• Molecular Weight: 1398.54 g/mol
• Exact Mass: 1397.43
• IUPAC Name: (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
• SMILES: C#Cc1ccc2c(c1)OC[C@H]1[C@@H](C(=O)O)[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(C#C[Si](C)(C)C)ccc3[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(C#N)ccc3[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(C(C)=O)ccc3[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(OS(=O)(=O)C(F)(F)F)ccc3[C@@H]21
• InChI: InChI=1S/C18H22O3Si.C15H16O4.C14H13F3O6S.C14H13NO3.C13H10O3/c1-5-20-18(19)17-14-11-21-15-10-12(8-9-22(2,3)4)6-7-13(15)16(14)17;1-3-18-15(17)14-11-7-19-12-6-9(8(2)16)4-5-10(12)13(11)14;1-2-21-13(18)12-9-6-22-10-5-7(3-4-8(10)11(9)12)23-24(19,20)14(15,16)17;1-2-17-14(16)13-10-7-18-11-5-8(6-15)3-4-9(11)12(10)13;1-2-7-3-4-8-10(5-7)16-6-9-11(8)12(9)13(14)15/h6-7,10,14,16-17H,5,11H2,1-4H3;4-6,11,13-14H,3,7H2,1-2H3;3-5,9,11-12H,2,6H2,1H3;3-5,10,12-13H,2,7H2,1H3;1,3-5,9,11-12H,6H2,(H,14,15)/t14-,16+,17-;11-,13+,14-;9-,11+,12-;10-,12+,13-;9-,11+,12-/m11111/s1
• InChIKey: MDYJWDGHBGLSLP-LPKKBRGESA-N
• XLogP: 10.89
• TPSA: 272.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.54
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?

The IUPAC name of (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate (CID 159538947) is (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate.

What is the SMILES notation for (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?

The canonical SMILES for (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate is C#Cc1ccc2c(c1)OC[C@H]1[C@@H](C(=O)O)[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(C#C[Si](C)(C)C)ccc3[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(C#N)ccc3[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(C(C)=O)ccc3[C@@H]21.CCOC(=O)[C@@H]1[C@@H]2COc3cc(OS(=O)(=O)C(F)(F)F)ccc3[C@@H]21.

What is the InChIKey of (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?

The InChIKey is MDYJWDGHBGLSLP-LPKKBRGESA-N. The full InChI is InChI=1S/C18H22O3Si.C15H16O4.C14H13F3O6S.C14H13NO3.C13H10O3/c1-5-20-18(19)17-14-11-21-15-10-12(8-9-22(2,3)4)6-7-13(15)16(14)17;1-3-18-15(17)14-11-7-19-12-6-9(8(2)16)4-5-10(12)13(11)14;1-2-21-13(18)12-9-6-22-10-5-7(3-4-8(10)11(9)12)23-24(19,20)14(15,16)17;1-2-17-14(16)13-10-7-18-11-5-8(6-15)3-4-9(11)12(10)13;1-2-7-3-4-8-10(5-7)16-6-9-11(8)12(9)13(14)15/h6-7,10,14,16-17H,5,11H2,1-4H3;4-6,11,13-14H,3,7H2,1-2H3;3-5,9,11-12H,2,6H2,1H3;3-5,10,12-13H,2,7H2,1H3;1,3-5,9,11-12H,6H2,(H,14,15)/t14-,16+,17-;11-,13+,14-;9-,11+,12-;10-,12+,13-;9-,11+,12-/m11111/s1.

What are the key properties of (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate?

(1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate has a molecular weight of 1398.54 g/mol, XLogP of 10.89, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aR,7bS)-5-ethynyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid;ethyl (1S,1aR,7bS)-5-acetyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(trifluoromethylsulfonyloxy)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate;ethyl (1S,1aR,7bS)-5-(2-trimethylsilylethynyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate is sourced from PubChem (CID 159538947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).