(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde

C25H48O3Si2 — CID 135016488

About (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde

(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde (PubChem CID 135016488) has the molecular formula C25H48O3Si2 and a molecular weight of 452.83 g/mol. Its IUPAC name is (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde
• PubChem CID: 135016488
• Molecular Formula: C25H48O3Si2
• Molecular Weight: 452.83 g/mol
• Exact Mass: 452.31
• IUPAC Name: (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde
• SMILES: C=C1CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C=O
• InChI: InChI=1S/C25H48O3Si2/c1-19-14-17-25(28-29(9,10)11)22(5,6)20(27-30(12,13)21(2,3)4)15-16-24(25,8)23(19,7)18-26/h18,20H,1,14-17H2,2-13H3/t20-,23-,24+,25+/m0/s1
• InChIKey: MOZBVQXVKKWTIF-MNPDLOSFSA-N
• XLogP: 7.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.83
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde?

The IUPAC name of (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde (CID 135016488) is (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde.

What is the SMILES notation for (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde?

The canonical SMILES for (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde is C=C1CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@@]1(C)C=O.

What is the InChIKey of (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde?

The InChIKey is MOZBVQXVKKWTIF-MNPDLOSFSA-N. The full InChI is InChI=1S/C25H48O3Si2/c1-19-14-17-25(28-29(9,10)11)22(5,6)20(27-30(12,13)21(2,3)4)15-16-24(25,8)23(19,7)18-26/h18,20H,1,14-17H2,2-13H3/t20-,23-,24+,25+/m0/s1.

What are the key properties of (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde?

(1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde has a molecular weight of 452.83 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-1,5,5,8a-tetramethyl-2-methylidene-4a-trimethylsilyloxy-4,6,7,8-tetrahydro-3H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 135016488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).