methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate

C22H42O5Si — CID 10938588

About methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate

methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate (PubChem CID 10938588) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate.

Molecular Properties

• Compound Name: methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
• PubChem CID: 10938588
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate
• SMILES: C=C(C(=O)OC)C(CC[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)OC(C)=O
• InChI: InChI=1S/C22H42O5Si/c1-15(2)28(16(3)4,17(5)6)26-14-13-18(7)11-12-21(27-20(9)23)19(8)22(24)25-10/h15-18,21H,8,11-14H2,1-7,9-10H3/t18-,21?/m0/s1
• InChIKey: PNXHCODIOVIFLR-YMXDCFFPSA-N
• XLogP: 5.65
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?

The IUPAC name of methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate (CID 10938588) is methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate.

What is the SMILES notation for methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?

The canonical SMILES for methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate is C=C(C(=O)OC)C(CC[C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)OC(C)=O.

What is the InChIKey of methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?

The InChIKey is PNXHCODIOVIFLR-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-15(2)28(16(3)4,17(5)6)26-14-13-18(7)11-12-21(27-20(9)23)19(8)22(24)25-10/h15-18,21H,8,11-14H2,1-7,9-10H3/t18-,21?/m0/s1.

What are the key properties of methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate?

methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate has a molecular weight of 414.66 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-3-acetyloxy-6-methyl-2-methylidene-8-tri(propan-2-yl)silyloxyoctanoate is sourced from PubChem (CID 10938588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).