2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

C22H40O2Si — CID 127054598

About 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (PubChem CID 127054598) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
• PubChem CID: 127054598
• Molecular Formula: C22H40O2Si
• Molecular Weight: 364.65 g/mol
• Exact Mass: 364.28
• IUPAC Name: 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
• SMILES: C=C1CC[C@H]2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]1CC=O
• InChI: InChI=1S/C22H40O2Si/c1-16-10-11-18-21(5,6)19(24-25(8,9)20(2,3)4)12-14-22(18,7)17(16)13-15-23/h15,17-19H,1,10-14H2,2-9H3/t17-,18-,19-,22+/m0/s1
• InChIKey: OJNOFMOUEYQWRS-ZVVDCOBXSA-N
• XLogP: 6.37
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?

The IUPAC name of 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (CID 127054598) is 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is C=C1CC[C@H]2C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]1CC=O.

What is the InChIKey of 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?

The InChIKey is OJNOFMOUEYQWRS-ZVVDCOBXSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-16-10-11-18-21(5,6)19(24-25(8,9)20(2,3)4)12-14-22(18,7)17(16)13-15-23/h15,17-19H,1,10-14H2,2-9H3/t17-,18-,19-,22+/m0/s1.

What are the key properties of 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?

2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde has a molecular weight of 364.65 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,4aR,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is sourced from PubChem (CID 127054598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).