methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate

C22H42O5Si — CID 11177477

About methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate

methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate (PubChem CID 11177477) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate.

Molecular Properties

• Compound Name: methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
• PubChem CID: 11177477
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
• SMILES: COC(=O)/C=C\C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]1COC(C)(C)O1
• InChI: InChI=1S/C22H42O5Si/c1-15(2)28(16(3)4,17(5)6)27-19(12-11-13-21(23)24-10)18(7)20-14-25-22(8,9)26-20/h11,13,15-20H,12,14H2,1-10H3/b13-11-/t18-,19+,20+/m1/s1
• InChIKey: GENPRYRDBOXJFA-SXDBYMRMSA-N
• XLogP: 5.45
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.45
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 (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate?

The IUPAC name of methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate (CID 11177477) is methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate.

What is the SMILES notation for methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate?

The canonical SMILES for methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate is COC(=O)/C=C\C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@@H]1COC(C)(C)O1.

What is the InChIKey of methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate?

The InChIKey is GENPRYRDBOXJFA-SXDBYMRMSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-15(2)28(16(3)4,17(5)6)27-19(12-11-13-21(23)24-10)18(7)20-14-25-22(8,9)26-20/h11,13,15-20H,12,14H2,1-10H3/b13-11-/t18-,19+,20+/m1/s1.

What are the key properties of methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate?

methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate is sourced from PubChem (CID 11177477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).