(4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione

C24H40O3Si — CID 59214810

About (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione

(4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione (PubChem CID 59214810) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione.

Molecular Properties

• Compound Name: (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
• PubChem CID: 59214810
• Molecular Formula: C24H40O3Si
• Molecular Weight: 404.67 g/mol
• Exact Mass: 404.27
• IUPAC Name: (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione
• SMILES: CC1(C)C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12
• InChI: InChI=1S/C24H40O3Si/c1-21(2,3)28(8,9)27-17-15-23(6)12-10-16(25)14-18(23)24(7)13-11-19(26)22(4,5)20(17)24/h14,17,20H,10-13,15H2,1-9H3/t17-,20-,23+,24+/m0/s1
• InChIKey: CQGBJXSBBVMNIF-XKRLJTCWSA-N
• XLogP: 6.09
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?

The IUPAC name of (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione (CID 59214810) is (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione.

What is the SMILES notation for (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?

The canonical SMILES for (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione is CC1(C)C(=O)CC[C@]2(C)C3=CC(=O)CC[C@]3(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12.

What is the InChIKey of (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?

The InChIKey is CQGBJXSBBVMNIF-XKRLJTCWSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-21(2,3)28(8,9)27-17-15-23(6)12-10-16(25)14-18(23)24(7)13-11-19(26)22(4,5)20(17)24/h14,17,20H,10-13,15H2,1-9H3/t17-,20-,23+,24+/m0/s1.

What are the key properties of (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione?

(4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione has a molecular weight of 404.67 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1,1,4a,8a-tetramethyl-4,7,8,9,10,10a-hexahydro-3H-phenanthrene-2,6-dione is sourced from PubChem (CID 59214810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).