5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C27H44O4Si — CID 14635023

About 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14635023) has the molecular formula C27H44O4Si and a molecular weight of 460.73 g/mol. Its IUPAC name is 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 14635023
• Molecular Formula: C27H44O4Si
• Molecular Weight: 460.73 g/mol
• Exact Mass: 460.30
• IUPAC Name: 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione
• SMILES: COC1=C(C(C)C)C(=O)C(CC(O[Si](C)(C)C(C)(C)C)C2=C(C)CCCC2(C)C)=CC1=O
• InChI: InChI=1S/C27H44O4Si/c1-17(2)22-24(29)19(15-20(28)25(22)30-9)16-21(31-32(10,11)26(4,5)6)23-18(3)13-12-14-27(23,7)8/h15,17,21H,12-14,16H2,1-11H3
• InChIKey: IXYJOIPFXVVNKD-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.73
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 14635023) is 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C(CC(O[Si](C)(C)C(C)(C)C)C2=C(C)CCCC2(C)C)=CC1=O.

What is the InChIKey of 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is IXYJOIPFXVVNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4Si/c1-17(2)22-24(29)19(15-20(28)25(22)30-9)16-21(31-32(10,11)26(4,5)6)23-18(3)13-12-14-27(23,7)8/h15,17,21H,12-14,16H2,1-11H3.

What are the key properties of 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione?

5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 460.73 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-2-methoxy-3-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14635023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).