(3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one

C22H36O4Si — CID 10596709

About (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one

(3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one (PubChem CID 10596709) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one.

Molecular Properties

• Compound Name: (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one
• PubChem CID: 10596709
• Molecular Formula: C22H36O4Si
• Molecular Weight: 392.61 g/mol
• Exact Mass: 392.24
• IUPAC Name: (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one
• SMILES: C=C(C(=O)[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)[C@H](OCOC)c1ccccc1
• InChI: InChI=1S/C22H36O4Si/c1-15(2)27(16(3)4,17(5)6)22(24)18(7)20(23)21(26-14-25-8)19-12-10-9-11-13-19/h9-13,15-17,20-21,23H,7,14H2,1-6,8H3/t20-,21+/m0/s1
• InChIKey: PYGAKPBSFILYCU-LEWJYISDSA-N
• XLogP: 5.05
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one?

The IUPAC name of (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one (CID 10596709) is (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one.

What is the SMILES notation for (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one?

The canonical SMILES for (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one is C=C(C(=O)[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)[C@H](OCOC)c1ccccc1.

What is the InChIKey of (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one?

The InChIKey is PYGAKPBSFILYCU-LEWJYISDSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-15(2)27(16(3)4,17(5)6)22(24)18(7)20(23)21(26-14-25-8)19-12-10-9-11-13-19/h9-13,15-17,20-21,23H,7,14H2,1-6,8H3/t20-,21+/m0/s1.

What are the key properties of (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one?

(3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one has a molecular weight of 392.61 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-hydroxy-4-(methoxymethoxy)-2-methylidene-4-phenyl-1-tri(propan-2-yl)silylbutan-1-one is sourced from PubChem (CID 10596709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).