4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide

C36H61NO5Si2 — CID 68732988

About 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide

4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide (PubChem CID 68732988) has the molecular formula C36H61NO5Si2 and a molecular weight of 644.06 g/mol. Its IUPAC name is 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide
• PubChem CID: 68732988
• Molecular Formula: C36H61NO5Si2
• Molecular Weight: 644.06 g/mol
• Exact Mass: 643.41
• IUPAC Name: 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide
• SMILES: CC1(C)CC=C(c2cc(C3(O)CC4(CO[Si](C)(C)C(C)(C)C)CCC(CO[Si](C)(C)C(C)(C)C)(C3)O4)ccc2C(N)=O)CC1
• InChI: InChI=1S/C36H61NO5Si2/c1-31(2,3)43(9,10)40-24-34-19-20-35(42-34,25-41-44(11,12)32(4,5)6)23-36(39,22-34)27-13-14-28(30(37)38)29(21-27)26-15-17-33(7,8)18-16-26/h13-15,21,39H,16-20,22-25H2,1-12H3,(H2,37,38)
• InChIKey: NAIAKPRPBZENLB-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 91.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.06
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide?

The IUPAC name of 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide (CID 68732988) is 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide.

What is the SMILES notation for 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide?

The canonical SMILES for 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide is CC1(C)CC=C(c2cc(C3(O)CC4(CO[Si](C)(C)C(C)(C)C)CCC(CO[Si](C)(C)C(C)(C)C)(C3)O4)ccc2C(N)=O)CC1.

What is the InChIKey of 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide?

The InChIKey is NAIAKPRPBZENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61NO5Si2/c1-31(2,3)43(9,10)40-24-34-19-20-35(42-34,25-41-44(11,12)32(4,5)6)23-36(39,22-34)27-13-14-28(30(37)38)29(21-27)26-15-17-33(7,8)18-16-26/h13-15,21,39H,16-20,22-25H2,1-12H3,(H2,37,38).

What are the key properties of 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide?

4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide has a molecular weight of 644.06 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)benzamide is sourced from PubChem (CID 68732988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).