methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C25H46O5Si — CID 11144894

About methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11144894) has the molecular formula C25H46O5Si and a molecular weight of 454.72 g/mol. Its IUPAC name is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• PubChem CID: 11144894
• Molecular Formula: C25H46O5Si
• Molecular Weight: 454.72 g/mol
• Exact Mass: 454.31
• IUPAC Name: methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
• SMILES: C=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H46O5Si/c1-12-20(3)21-25(22(26)27-9,30-24(7,8)29-21)17-13-15-19(2)16-14-18-28-31(10,11)23(4,5)6/h13,17,20-21H,2,12,14-16,18H2,1,3-11H3/b17-13+/t20-,21+,25-/m0/s1
• InChIKey: XOENKWRLYRVAOI-NTHUKFGYSA-N
• XLogP: 6.40
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

The IUPAC name of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11144894) is methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

What is the SMILES notation for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

The canonical SMILES for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=C(C/C=C/[C@]1(C(=O)OC)OC(C)(C)O[C@@H]1[C@@H](C)CC)CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

The InChIKey is XOENKWRLYRVAOI-NTHUKFGYSA-N. The full InChI is InChI=1S/C25H46O5Si/c1-12-20(3)21-25(22(26)27-9,30-24(7,8)29-21)17-13-15-19(2)16-14-18-28-31(10,11)23(4,5)6/h13,17,20-21H,2,12,14-16,18H2,1,3-11H3/b17-13+/t20-,21+,25-/m0/s1.

What are the key properties of methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?

methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 454.72 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5R)-5-[(2S)-butan-2-yl]-4-[(E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylidenehept-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11144894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).