[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C35H63NO5Si — CID 10304268

About [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10304268) has the molecular formula C35H63NO5Si and a molecular weight of 605.98 g/mol. Its IUPAC name is [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 10304268
• Molecular Formula: C35H63NO5Si
• Molecular Weight: 605.98 g/mol
• Exact Mass: 605.45
• IUPAC Name: [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC(C)(C)C)O[Si](C)(C)C(C)(C)C)C21
• InChI: InChI=1S/C35H63NO5Si/c1-14-35(10,11)32(39)40-29-20-23(2)19-25-16-15-24(3)28(31(25)29)18-17-26(37)21-27(22-30(38)36-33(4,5)6)41-42(12,13)34(7,8)9/h15-16,19,23-24,26-29,31,37H,14,17-18,20-22H2,1-13H3,(H,36,38)
• InChIKey: OXKDPVWLFFWDEZ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.98
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10304268) is [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC(C)(C)C)O[Si](C)(C)C(C)(C)C)C21.

What is the InChIKey of [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is OXKDPVWLFFWDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63NO5Si/c1-14-35(10,11)32(39)40-29-20-23(2)19-25-16-15-24(3)28(31(25)29)18-17-26(37)21-27(22-30(38)36-33(4,5)6)41-42(12,13)34(7,8)9/h15-16,19,23-24,26-29,31,37H,14,17-18,20-22H2,1-13H3,(H,36,38).

What are the key properties of [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 605.98 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[7-(tert-butylamino)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10304268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).