(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate

C24H42O6Si — CID 139802520

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 139802520) has the molecular formula C24H42O6Si and a molecular weight of 454.68 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
• PubChem CID: 139802520
• Molecular Formula: C24H42O6Si
• Molecular Weight: 454.68 g/mol
• Exact Mass: 454.28
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
• SMILES: CC1(C)OCC(COC(=O)CCCCCCC2=C[C@H](O[Si](C)(C)C(C)(C)C)CC2=O)O1
• InChI: InChI=1S/C24H42O6Si/c1-23(2,3)31(6,7)30-19-14-18(21(25)15-19)12-10-8-9-11-13-22(26)27-16-20-17-28-24(4,5)29-20/h14,19-20H,8-13,15-17H2,1-7H3/t19-,20?/m0/s1
• InChIKey: QXSPQYIQODOREA-XJDOXCRVSA-N
• XLogP: 5.31
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate (CID 139802520) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate is CC1(C)OCC(COC(=O)CCCCCCC2=C[C@H](O[Si](C)(C)C(C)(C)C)CC2=O)O1.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?

The InChIKey is QXSPQYIQODOREA-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H42O6Si/c1-23(2,3)31(6,7)30-19-14-18(21(25)15-19)12-10-8-9-11-13-22(26)27-16-20-17-28-24(4,5)29-20/h14,19-20H,8-13,15-17H2,1-7H3/t19-,20?/m0/s1.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 454.68 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 139802520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).