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

C22H40O2Si — CID 99772182

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

(4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 99772182) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

• Compound Name: (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one
• PubChem CID: 99772182
• Molecular Formula: C22H40O2Si
• Molecular Weight: 364.65 g/mol
• Exact Mass: 364.28
• IUPAC Name: (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one
• SMILES: CC1=C[C@@H]2CCC(=O)C[C@@H]2[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1
• InChI: InChI=1S/C22H40O2Si/c1-15(2)21(14-24-25(7,8)22(4,5)6)20-12-16(3)11-17-9-10-18(23)13-19(17)20/h11,15,17,19-21H,9-10,12-14H2,1-8H3/t17-,19-,20+,21-/m0/s1
• InChIKey: JLLMERMRIPANLJ-WJMWBRGCSA-N
• XLogP: 6.23
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one?

The IUPAC name of (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 99772182) is (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one.

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

The canonical SMILES for (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one is CC1=C[C@@H]2CCC(=O)C[C@@H]2[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1.

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

The InChIKey is JLLMERMRIPANLJ-WJMWBRGCSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-15(2)21(14-24-25(7,8)22(4,5)6)20-12-16(3)11-17-9-10-18(23)13-19(17)20/h11,15,17,19-21H,9-10,12-14H2,1-8H3/t17-,19-,20+,21-/m0/s1.

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

(4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 364.65 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 99772182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).