1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone

C31H51NO3Si2 — CID 72546105

About 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone

1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone (PubChem CID 72546105) has the molecular formula C31H51NO3Si2 and a molecular weight of 541.93 g/mol. Its IUPAC name is 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone
• PubChem CID: 72546105
• Molecular Formula: C31H51NO3Si2
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.34
• IUPAC Name: 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone
• SMILES: CC(=O)c1c2c(cc3c(N(C)C)cccc13)CC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2
• InChI: InChI=1S/C31H51NO3Si2/c1-22(33)28-24-15-14-16-27(32(8)9)25(24)17-23-18-31(19-26(23)28,20-34-36(10,11)29(2,3)4)21-35-37(12,13)30(5,6)7/h14-17H,18-21H2,1-13H3
• InChIKey: FJNWSBHVIDCJKT-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?

The IUPAC name of 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone (CID 72546105) is 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone.

What is the SMILES notation for 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?

The canonical SMILES for 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone is CC(=O)c1c2c(cc3c(N(C)C)cccc13)CC(CO[Si](C)(C)C(C)(C)C)(CO[Si](C)(C)C(C)(C)C)C2.

What is the InChIKey of 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?

The InChIKey is FJNWSBHVIDCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO3Si2/c1-22(33)28-24-15-14-16-27(32(8)9)25(24)17-23-18-31(19-26(23)28,20-34-36(10,11)29(2,3)4)21-35-37(12,13)30(5,6)7/h14-17H,18-21H2,1-13H3.

What are the key properties of 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone?

1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone has a molecular weight of 541.93 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(dimethylamino)-1,3-dihydrocyclopenta[b]naphthalen-9-yl]ethanone is sourced from PubChem (CID 72546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).