(4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal

C23H44O2Si — CID 11234370

About (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal

(4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal (PubChem CID 11234370) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal.

Molecular Properties

• Compound Name: (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal
• PubChem CID: 11234370
• Molecular Formula: C23H44O2Si
• Molecular Weight: 380.69 g/mol
• Exact Mass: 380.31
• IUPAC Name: (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal
• SMILES: C[C@@H](CCC=O)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H44O2Si/c1-17(11-10-14-24)12-13-23(7)16-19(18-15-20(23)22(18,5)6)25-26(8,9)21(2,3)4/h14,17-20H,10-13,15-16H2,1-9H3/t17-,18+,19-,20+,23-/m0/s1
• InChIKey: WFCRIVNYYOVBGI-UFWNDYSESA-N
• XLogP: 6.84
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.69
LogP ≤ 5	6.84
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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal?

The IUPAC name of (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal (CID 11234370) is (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal.

What is the SMILES notation for (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal?

The canonical SMILES for (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal is C[C@@H](CCC=O)CC[C@@]1(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C.

What is the InChIKey of (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal?

The InChIKey is WFCRIVNYYOVBGI-UFWNDYSESA-N. The full InChI is InChI=1S/C23H44O2Si/c1-17(11-10-14-24)12-13-23(7)16-19(18-15-20(23)22(18,5)6)25-26(8,9)21(2,3)4/h14,17-20H,10-13,15-16H2,1-9H3/t17-,18+,19-,20+,23-/m0/s1.

What are the key properties of (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal?

(4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal has a molecular weight of 380.69 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]-4-methylhexanal is sourced from PubChem (CID 11234370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).