methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate

C89H106O15 — CID 159936490

About methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate

methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate (PubChem CID 159936490) has the molecular formula C89H106O15 and a molecular weight of 1415.81 g/mol. Its IUPAC name is methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate
• PubChem CID: 159936490
• Molecular Formula: C89H106O15
• Molecular Weight: 1415.81 g/mol
• Exact Mass: 1414.75
• IUPAC Name: methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate
• SMILES: COC(=O)C1=CCC[C@H]2C[C@@H](Cc3ccccc3)[C@@H]3O[C@]123.COC(=O)C1=C[C@H](C)C(C)(C)[C@@]2(C)CC[C@@H]3O[C@@]132.COC(=O)C1=C[C@H](C)C[C@H]2C[C@@H](Cc3ccccc3)[C@@H]3O[C@]123.COC(=O)C1=C[C@H](C)C[C@H]2C[C@H](Cc3ccccc3)[C@@H]3O[C@]123.COC(=O)C1=C[C@H](C)C[C@H]2[C@H](c3ccccc3)C[C@@H]3O[C@@]132
• InChI: InChI=1S/2C19H22O3.2C18H20O3.C15H22O3/c2*1-12-8-15-11-14(10-13-6-4-3-5-7-13)17-19(15,22-17)16(9-12)18(20)21-2;1-11-8-14-13(12-6-4-3-5-7-12)10-16-18(14,21-16)15(9-11)17(19)20-2;1-20-17(19)15-9-5-8-14-11-13(16-18(14,15)21-16)10-12-6-3-2-4-7-12;1-9-8-10(12(16)17-5)15-11(18-15)6-7-14(15,4)13(9,2)3/h2*3-7,9,12,14-15,17H,8,10-11H2,1-2H3;3-7,9,11,13-14,16H,8,10H2,1-2H3;2-4,6-7,9,13-14,16H,5,8,10-11H2,1H3;8-9,11H,6-7H2,1-5H3/t12-,14+,15+,17+,19+;12-,14-,15+,17+,19+;11-,13+,14+,16+,18+;13-,14+,16+,18+;9-,11-,14+,15-/m11110/s1
• InChIKey: OAHWKUPSLDCGGJ-UDBMGPDNSA-N
• XLogP: 14.95
• TPSA: 194.15 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.81
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate?

The IUPAC name of methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate (CID 159936490) is methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate.

What is the SMILES notation for methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate?

The canonical SMILES for methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate is COC(=O)C1=CCC[C@H]2C[C@@H](Cc3ccccc3)[C@@H]3O[C@]123.COC(=O)C1=C[C@H](C)C(C)(C)[C@@]2(C)CC[C@@H]3O[C@@]132.COC(=O)C1=C[C@H](C)C[C@H]2C[C@@H](Cc3ccccc3)[C@@H]3O[C@]123.COC(=O)C1=C[C@H](C)C[C@H]2C[C@H](Cc3ccccc3)[C@@H]3O[C@]123.COC(=O)C1=C[C@H](C)C[C@H]2[C@H](c3ccccc3)C[C@@H]3O[C@@]132.

What is the InChIKey of methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate?

The InChIKey is OAHWKUPSLDCGGJ-UDBMGPDNSA-N. The full InChI is InChI=1S/2C19H22O3.2C18H20O3.C15H22O3/c2*1-12-8-15-11-14(10-13-6-4-3-5-7-13)17-19(15,22-17)16(9-12)18(20)21-2;1-11-8-14-13(12-6-4-3-5-7-12)10-16-18(14,21-16)15(9-11)17(19)20-2;1-20-17(19)15-9-5-8-14-11-13(16-18(14,15)21-16)10-12-6-3-2-4-7-12;1-9-8-10(12(16)17-5)15-11(18-15)6-7-14(15,4)13(9,2)3/h2*3-7,9,12,14-15,17H,8,10-11H2,1-2H3;3-7,9,11,13-14,16H,8,10H2,1-2H3;2-4,6-7,9,13-14,16H,5,8,10-11H2,1H3;8-9,11H,6-7H2,1-5H3/t12-,14+,15+,17+,19+;12-,14-,15+,17+,19+;11-,13+,14+,16+,18+;13-,14+,16+,18+;9-,11-,14+,15-/m11110/s1.

What are the key properties of methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate?

methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate has a molecular weight of 1415.81 g/mol, XLogP of 14.95, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1aS,3aR,5S,7aS)-3a,4,4,5-tetramethyl-1a,2,3,5-tetrahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,7aS)-2-benzyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2R,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,2S,3aS,5R,7aS)-2-benzyl-5-methyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate;methyl (1aS,3R,3aS,5R,7aS)-5-methyl-3-phenyl-1a,2,3,3a,4,5-hexahydroindeno[1,7a-b]oxirene-7-carboxylate is sourced from PubChem (CID 159936490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).