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

C26H50O3Si — CID 67659029

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

pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate (PubChem CID 67659029) has the molecular formula C26H50O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate.

Molecular Properties

• Compound Name: pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
• PubChem CID: 67659029
• Molecular Formula: C26H50O3Si
• Molecular Weight: 438.77 g/mol
• Exact Mass: 438.35
• IUPAC Name: pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
• SMILES: CCC(CC)OC(=O)CC[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/C26H50O3Si/c1-10-20(11-2)28-24(27)17-14-19(3)21-15-16-22-23(13-12-18-26(21,22)7)29-30(8,9)25(4,5)6/h19-23H,10-18H2,1-9H3/t19-,21+,22-,23+,26+/m0/s1
• InChIKey: ZUTGABFULWYWCE-CJXPHRMXSA-N
• XLogP: 7.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.77
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate?

The IUPAC name of pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate (CID 67659029) is pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate.

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

The canonical SMILES for pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate is CCC(CC)OC(=O)CC[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 pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate?

The InChIKey is ZUTGABFULWYWCE-CJXPHRMXSA-N. The full InChI is InChI=1S/C26H50O3Si/c1-10-20(11-2)28-24(27)17-14-19(3)21-15-16-22-23(13-12-18-26(21,22)7)29-30(8,9)25(4,5)6/h19-23H,10-18H2,1-9H3/t19-,21+,22-,23+,26+/m0/s1.

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

pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate has a molecular weight of 438.77 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate is sourced from PubChem (CID 67659029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).