(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one

C21H40O4Si — CID 46919829

About (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one

(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one (PubChem CID 46919829) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one.

Molecular Properties

• Compound Name: (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one
• PubChem CID: 46919829
• Molecular Formula: C21H40O4Si
• Molecular Weight: 384.63 g/mol
• Exact Mass: 384.27
• IUPAC Name: (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one
• SMILES: C[C@H]1C(=O)OCCCCCCCC(O[Si](C)(C)C(C)(C)C)C/C=C/[C@H]1O
• InChI: InChI=1S/C21H40O4Si/c1-17-19(22)15-12-14-18(25-26(5,6)21(2,3)4)13-10-8-7-9-11-16-24-20(17)23/h12,15,17-19,22H,7-11,13-14,16H2,1-6H3/b15-12+/t17-,18?,19-/m1/s1
• InChIKey: UWDIGJPRRDGSOJ-JQUJHJAMSA-N
• XLogP: 5.22
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one?

The IUPAC name of (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one (CID 46919829) is (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one.

What is the SMILES notation for (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one?

The canonical SMILES for (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one is C[C@H]1C(=O)OCCCCCCCC(O[Si](C)(C)C(C)(C)C)C/C=C/[C@H]1O.

What is the InChIKey of (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one?

The InChIKey is UWDIGJPRRDGSOJ-JQUJHJAMSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-17-19(22)15-12-14-18(25-26(5,6)21(2,3)4)13-10-8-7-9-11-16-24-20(17)23/h12,15,17-19,22H,7-11,13-14,16H2,1-6H3/b15-12+/t17-,18?,19-/m1/s1.

What are the key properties of (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one?

(3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one has a molecular weight of 384.63 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5E)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-methyl-1-oxacyclopentadec-5-en-2-one is sourced from PubChem (CID 46919829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).