[(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

C25H44O5Si — CID 11690995

About [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

[(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 11690995) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
• PubChem CID: 11690995
• Molecular Formula: C25H44O5Si
• Molecular Weight: 452.71 g/mol
• Exact Mass: 452.30
• IUPAC Name: [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
• SMILES: CC(=O)CC[C@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@](C)(COC(C)=O)CCC[C@]12C
• InChI: InChI=1S/C25H44O5Si/c1-17(26)11-12-19-22(28)20(30-31(8,9)23(3,4)5)15-21-24(6,16-29-18(2)27)13-10-14-25(19,21)7/h19-21H,10-16H2,1-9H3/t19-,20+,21-,24+,25+/m0/s1
• InChIKey: NGKQWHYPWUFRRY-GBZFTUNMSA-N
• XLogP: 5.71
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
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 [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?

The IUPAC name of [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate (CID 11690995) is [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate.

What is the SMILES notation for [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?

The canonical SMILES for [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is CC(=O)CC[C@H]1C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@](C)(COC(C)=O)CCC[C@]12C.

What is the InChIKey of [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?

The InChIKey is NGKQWHYPWUFRRY-GBZFTUNMSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-17(26)11-12-19-22(28)20(30-31(8,9)23(3,4)5)15-21-24(6,16-29-18(2)27)13-10-14-25(19,21)7/h19-21H,10-16H2,1-9H3/t19-,20+,21-,24+,25+/m0/s1.

What are the key properties of [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate?

[(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 452.71 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,5R,7R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 11690995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).