ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate

C23H42O3Si — CID 14258812

About ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate

ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate (PubChem CID 14258812) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate
• PubChem CID: 14258812
• Molecular Formula: C23H42O3Si
• Molecular Weight: 394.67 g/mol
• Exact Mass: 394.29
• IUPAC Name: ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C23H42O3Si/c1-9-25-21(24)15-12-17(2)18-13-14-19-20(11-10-16-23(18,19)6)26-27(7,8)22(3,4)5/h12,15,17-20H,9-11,13-14,16H2,1-8H3/b15-12+/t17-,18-,19+,20+,23-/m1/s1
• InChIKey: LRNZWRKOUGMAED-KTLPIMCOSA-N
• XLogP: 6.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate (CID 14258812) is ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate.

What is the SMILES notation for ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate?

The canonical SMILES for ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

What is the InChIKey of ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate?

The InChIKey is LRNZWRKOUGMAED-KTLPIMCOSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-9-25-21(24)15-12-17(2)18-13-14-19-20(11-10-16-23(18,19)6)26-27(7,8)22(3,4)5/h12,15,17-20H,9-11,13-14,16H2,1-8H3/b15-12+/t17-,18-,19+,20+,23-/m1/s1.

What are the key properties of ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate?

ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate has a molecular weight of 394.67 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pent-2-enoate is sourced from PubChem (CID 14258812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).