methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate

C22H42O5Si — CID 134970323

About methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate

methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate (PubChem CID 134970323) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate.

Molecular Properties

• Compound Name: methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
• PubChem CID: 134970323
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate
• SMILES: C=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O)CC(=O)CC(=O)OC
• InChI: InChI=1S/C22H42O5Si/c1-10-11-12-21(27-28(15(2)3,16(4)5)17(6)7)18(8)20(24)13-19(23)14-22(25)26-9/h10,15-18,20-21,24H,1,11-14H2,2-9H3/t18-,20+,21-/m1/s1
• InChIKey: ICNXFTNGGKHDEV-HLAWJBBLSA-N
• XLogP: 5.03
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate?

The IUPAC name of methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate (CID 134970323) is methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate.

What is the SMILES notation for methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate?

The canonical SMILES for methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate is C=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O)CC(=O)CC(=O)OC.

What is the InChIKey of methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate?

The InChIKey is ICNXFTNGGKHDEV-HLAWJBBLSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-10-11-12-21(27-28(15(2)3,16(4)5)17(6)7)18(8)20(24)13-19(23)14-22(25)26-9/h10,15-18,20-21,24H,1,11-14H2,2-9H3/t18-,20+,21-/m1/s1.

What are the key properties of methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate?

methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S,6R,7R)-5-hydroxy-6-methyl-3-oxo-7-tri(propan-2-yl)silyloxyundec-10-enoate is sourced from PubChem (CID 134970323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).