(3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde

C26H46O2Si — CID 53495313

About (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde

(3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde (PubChem CID 53495313) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde.

Molecular Properties

• Compound Name: (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde
• PubChem CID: 53495313
• Molecular Formula: C26H46O2Si
• Molecular Weight: 418.74 g/mol
• Exact Mass: 418.33
• IUPAC Name: (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde
• SMILES: CC1=C(C=O)[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H46O2Si/c1-18-19(17-27)25(7)15-12-21-24(5,6)13-11-14-26(21,8)22(25)16-20(18)28-29(9,10)23(2,3)4/h17,20-22H,11-16H2,1-10H3/t20-,21-,22-,25-,26-/m0/s1
• InChIKey: ABUCJXAFNQYXNW-GIDZJRPFSA-N
• XLogP: 7.54
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.74
LogP ≤ 5	7.54
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 (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde?

The IUPAC name of (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde (CID 53495313) is (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde.

What is the SMILES notation for (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde?

The canonical SMILES for (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde is CC1=C(C=O)[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde?

The InChIKey is ABUCJXAFNQYXNW-GIDZJRPFSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-18-19(17-27)25(7)15-12-21-24(5,6)13-11-14-26(21,8)22(25)16-20(18)28-29(9,10)23(2,3)4/h17,20-22H,11-16H2,1-10H3/t20-,21-,22-,25-,26-/m0/s1.

What are the key properties of (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde?

(3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde has a molecular weight of 418.74 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,4bS,8aS,10aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carbaldehyde is sourced from PubChem (CID 53495313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).