methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate

C23H44O5Si — CID 11144432

About methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate

methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate (PubChem CID 11144432) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate.

Molecular Properties

• Compound Name: methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate
• PubChem CID: 11144432
• Molecular Formula: C23H44O5Si
• Molecular Weight: 428.69 g/mol
• Exact Mass: 428.30
• IUPAC Name: methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate
• SMILES: COC(=O)C/C=C(\C)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
• InChI: InChI=1S/C23H44O5Si/c1-15(12-13-19(24)26-11)17(3)20(25)18(4)21-16(2)14-27-29(28-21,22(5,6)7)23(8,9)10/h12,16-18,20-21,25H,13-14H2,1-11H3/b15-12+/t16-,17-,18+,20-,21+/m0/s1
• InChIKey: CRTVYSPZMLQQCL-UNJFURNXSA-N
• XLogP: 5.22
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate?

The IUPAC name of methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate (CID 11144432) is methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate.

What is the SMILES notation for methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate?

The canonical SMILES for methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate is COC(=O)C/C=C(\C)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C.

What is the InChIKey of methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate?

The InChIKey is CRTVYSPZMLQQCL-UNJFURNXSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-15(12-13-19(24)26-11)17(3)20(25)18(4)21-16(2)14-27-29(28-21,22(5,6)7)23(8,9)10/h12,16-18,20-21,25H,13-14H2,1-11H3/b15-12+/t16-,17-,18+,20-,21+/m0/s1.

What are the key properties of methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate?

methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate has a molecular weight of 428.69 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5S,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-4,5-dimethyloct-3-enoate is sourced from PubChem (CID 11144432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).