(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione

C27H46O6Si — CID 134839306

About (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione

(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione (PubChem CID 134839306) has the molecular formula C27H46O6Si and a molecular weight of 494.75 g/mol. Its IUPAC name is (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione.

Molecular Properties

• Compound Name: (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
• PubChem CID: 134839306
• Molecular Formula: C27H46O6Si
• Molecular Weight: 494.75 g/mol
• Exact Mass: 494.31
• IUPAC Name: (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione
• SMILES: CC(C)=CCC(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C27H46O6Si/c1-17(2)12-13-23(25(29)15-22-16-26(30)32-27(10,11)31-22)24(28)14-21(9)33-34(18(3)4,19(5)6)20(7)8/h12,16,18-21,23H,13-15H2,1-11H3/t21-,23?/m1/s1
• InChIKey: IAGSVBINBJTYAY-FKHAVUOCSA-N
• XLogP: 6.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?

The IUPAC name of (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione (CID 134839306) is (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione.

What is the SMILES notation for (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?

The canonical SMILES for (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione is CC(C)=CCC(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)C[C@@H](C)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?

The InChIKey is IAGSVBINBJTYAY-FKHAVUOCSA-N. The full InChI is InChI=1S/C27H46O6Si/c1-17(2)12-13-23(25(29)15-22-16-26(30)32-27(10,11)31-22)24(28)14-21(9)33-34(18(3)4,19(5)6)20(7)8/h12,16,18-21,23H,13-15H2,1-11H3/t21-,23?/m1/s1.

What are the key properties of (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione?

(6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione has a molecular weight of 494.75 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-(3-methylbut-2-enyl)-6-tri(propan-2-yl)silyloxyheptane-2,4-dione is sourced from PubChem (CID 134839306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).