(3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione

C25H32O3Si — CID 101021226

About (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione

(3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione (PubChem CID 101021226) has the molecular formula C25H32O3Si and a molecular weight of 408.61 g/mol. Its IUPAC name is (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione.

Molecular Properties

• Compound Name: (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione
• PubChem CID: 101021226
• Molecular Formula: C25H32O3Si
• Molecular Weight: 408.61 g/mol
• Exact Mass: 408.21
• IUPAC Name: (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione
• SMILES: CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2C(=CCC3=C2C(=O)c2ccccc2C3=O)C1
• InChI: InChI=1S/C25H32O3Si/c1-24(2,3)29(5,6)28-25(4)14-13-17-16(15-25)11-12-20-21(17)23(27)19-10-8-7-9-18(19)22(20)26/h7-11,17H,12-15H2,1-6H3/t17-,25-/m0/s1
• InChIKey: ZIRZYBNEZRLLOK-GKVSMKOHSA-N
• XLogP: 6.27
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.61
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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 (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?

The IUPAC name of (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione (CID 101021226) is (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione.

What is the SMILES notation for (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?

The canonical SMILES for (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione is CC(C)(C)[Si](C)(C)O[C@@]1(C)CC[C@H]2C(=CCC3=C2C(=O)c2ccccc2C3=O)C1.

What is the InChIKey of (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?

The InChIKey is ZIRZYBNEZRLLOK-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H32O3Si/c1-24(2,3)29(5,6)28-25(4)14-13-17-16(15-25)11-12-20-21(17)23(27)19-10-8-7-9-18(19)22(20)26/h7-11,17H,12-15H2,1-6H3/t17-,25-/m0/s1.

What are the key properties of (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione?

(3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione has a molecular weight of 408.61 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12bS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,6,12b-tetrahydro-1H-benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 101021226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).