(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C18H30O3Si — CID 46919259

About (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 46919259) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

• Compound Name: (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
• PubChem CID: 46919259
• Molecular Formula: C18H30O3Si
• Molecular Weight: 322.52 g/mol
• Exact Mass: 322.20
• IUPAC Name: (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
• SMILES: C=C1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(C)C)C=C[C@@]1(C)O2
• InChI: InChI=1S/C18H30O3Si/c1-12(2)18-11-10-17(7,21-18)13(3)14(19)15(18)20-22(8,9)16(4,5)6/h10-12,15H,3H2,1-2,4-9H3/t15-,17-,18-/m1/s1
• InChIKey: XIGUYPGHNIKJBJ-KBAYOESNSA-N
• XLogP: 4.26
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 46919259) is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

What is the SMILES notation for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The canonical SMILES for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=C1C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C(C)C)C=C[C@@]1(C)O2.

What is the InChIKey of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

The InChIKey is XIGUYPGHNIKJBJ-KBAYOESNSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-12(2)18-11-10-17(7,21-18)13(3)14(19)15(18)20-22(8,9)16(4,5)6/h10-12,15H,3H2,1-2,4-9H3/t15-,17-,18-/m1/s1.

What are the key properties of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one?

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 322.52 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 46919259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).