ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate

C43H76O5Si2 — CID 91571629

About ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate

ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate (PubChem CID 91571629) has the molecular formula C43H76O5Si2 and a molecular weight of 729.25 g/mol. Its IUPAC name is ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate.

Molecular Properties

• Compound Name: ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate
• PubChem CID: 91571629
• Molecular Formula: C43H76O5Si2
• Molecular Weight: 729.25 g/mol
• Exact Mass: 728.52
• IUPAC Name: ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate
• SMILES: C=C(C(=O)OCC)C(CC)C(O)C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3=C)CCC[C@]12C
• InChI: InChI=1S/C43H76O5Si2/c1-17-35(31(5)40(45)46-18-2)38(44)26-29(3)36-23-24-37-32(20-19-25-43(36,37)12)21-22-33-27-34(47-49(13,14)41(6,7)8)28-39(30(33)4)48-50(15,16)42(9,10)11/h21-22,29,34-39,44H,4-5,17-20,23-28H2,1-3,6-16H3/t29-,34-,35?,36-,37+,38?,39+,43-/m1/s1
• InChIKey: UFHVQDWZAMJBJP-BJBBRPIRSA-N
• XLogP: 11.72
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.25
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate?

The IUPAC name of ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate (CID 91571629) is ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate.

What is the SMILES notation for ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate?

The canonical SMILES for ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate is C=C(C(=O)OCC)C(CC)C(O)C[C@@H](C)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3=C)CCC[C@]12C.

What is the InChIKey of ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate?

The InChIKey is UFHVQDWZAMJBJP-BJBBRPIRSA-N. The full InChI is InChI=1S/C43H76O5Si2/c1-17-35(31(5)40(45)46-18-2)38(44)26-29(3)36-23-24-37-32(20-19-25-43(36,37)12)21-22-33-27-34(47-49(13,14)41(6,7)8)28-39(30(33)4)48-50(15,16)42(9,10)11/h21-22,29,34-39,44H,4-5,17-20,23-28H2,1-3,6-16H3/t29-,34-,35?,36-,37+,38?,39+,43-/m1/s1.

What are the key properties of ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate?

ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate has a molecular weight of 729.25 g/mol, XLogP of 11.72, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-ethyl-4-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 91571629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).