(1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde

C21H38O3Si — CID 11485418

About (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde

(1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde (PubChem CID 11485418) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde.

Molecular Properties

• Compound Name: (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde
• PubChem CID: 11485418
• Molecular Formula: C21H38O3Si
• Molecular Weight: 366.62 g/mol
• Exact Mass: 366.26
• IUPAC Name: (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde
• SMILES: CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@]12C=O
• InChI: InChI=1S/C21H38O3Si/c1-17(2,3)25(8,9)23-16-11-12-19(6)15(18(16,4)5)10-13-20(7)21(19,14-22)24-20/h14-16H,10-13H2,1-9H3/t15-,16-,19-,20+,21-/m0/s1
• InChIKey: QYWCGLOMPYRRCT-WYZBVHOTSA-N
• XLogP: 5.34
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.62
LogP ≤ 5	5.34
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde?

The IUPAC name of (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde (CID 11485418) is (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde.

What is the SMILES notation for (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde?

The canonical SMILES for (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@]12C=O.

What is the InChIKey of (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde?

The InChIKey is QYWCGLOMPYRRCT-WYZBVHOTSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-17(2,3)25(8,9)23-16-11-12-19(6)15(18(16,4)5)10-13-20(7)21(19,14-22)24-20/h14-16H,10-13H2,1-9H3/t15-,16-,19-,20+,21-/m0/s1.

What are the key properties of (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde?

(1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde has a molecular weight of 366.62 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde is sourced from PubChem (CID 11485418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).