1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone

C29H38O7Si — CID 140663657

About 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone

1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone (PubChem CID 140663657) has the molecular formula C29H38O7Si and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone
• PubChem CID: 140663657
• Molecular Formula: C29H38O7Si
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone
• SMILES: COc1ccc(C2=CC(O)=C(C(C)=O)Cc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H38O7Si/c1-17(30)19-14-22-21(16-26(33-6)28(35-8)27(22)34-7)20(15-23(19)31)18-11-12-24(32-5)25(13-18)36-37(9,10)29(2,3)4/h11-13,15-16,31H,14H2,1-10H3
• InChIKey: DIHOXUZRSZFHIZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone?

The IUPAC name of 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone (CID 140663657) is 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone.

What is the SMILES notation for 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone?

The canonical SMILES for 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone is COc1ccc(C2=CC(O)=C(C(C)=O)Cc3c2cc(OC)c(OC)c3OC)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone?

The InChIKey is DIHOXUZRSZFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O7Si/c1-17(30)19-14-22-21(16-26(33-6)28(35-8)27(22)34-7)20(15-23(19)31)18-11-12-24(32-5)25(13-18)36-37(9,10)29(2,3)4/h11-13,15-16,31H,14H2,1-10H3.

What are the key properties of 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone?

1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone has a molecular weight of 526.70 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-7-hydroxy-2,3,4-trimethoxy-5H-benzo[7]annulen-6-yl]ethanone is sourced from PubChem (CID 140663657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).