(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one

C26H36O6Si — CID 11677202

About (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one

(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one (PubChem CID 11677202) has the molecular formula C26H36O6Si and a molecular weight of 472.65 g/mol. Its IUPAC name is (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one.

Molecular Properties

• Compound Name: (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one
• PubChem CID: 11677202
• Molecular Formula: C26H36O6Si
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.23
• IUPAC Name: (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@H](O[Si](C)(C)C(C)(C)C)CC2
• InChI: InChI=1S/C26H36O6Si/c1-26(2,3)33(8,9)32-20-13-10-16-14-22(29-5)24(30-6)25(31-7)23(16)17-11-12-19(27)21(28-4)15-18(17)20/h11-12,14-15,20H,10,13H2,1-9H3/t20-/m1/s1
• InChIKey: RFFYHZRWWIHFGP-HXUWFJFHSA-N
• XLogP: 5.76
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one?

The IUPAC name of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one (CID 11677202) is (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one.

What is the SMILES notation for (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one?

The canonical SMILES for (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one is COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@H](O[Si](C)(C)C(C)(C)C)CC2.

What is the InChIKey of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one?

The InChIKey is RFFYHZRWWIHFGP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36O6Si/c1-26(2,3)33(8,9)32-20-13-10-16-14-22(29-5)24(30-6)25(31-7)23(16)17-11-12-19(27)21(28-4)15-18(17)20/h11-12,14-15,20H,10,13H2,1-9H3/t20-/m1/s1.

What are the key properties of (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one?

(7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one has a molecular weight of 472.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one is sourced from PubChem (CID 11677202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).