(3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one

C20H36O2Si — CID 10246424

About (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one

(3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one (PubChem CID 10246424) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one.

Molecular Properties

• Compound Name: (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one
• PubChem CID: 10246424
• Molecular Formula: C20H36O2Si
• Molecular Weight: 336.59 g/mol
• Exact Mass: 336.25
• IUPAC Name: (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one
• SMILES: C=C(C)/C=C(\C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC
• InChI: InChI=1S/C20H36O2Si/c1-12-15(4)19(22-23(10,11)20(7,8)9)17(6)18(21)16(5)13-14(2)3/h13,17,19H,2,4,12H2,1,3,5-11H3/b16-13+/t17-,19-/m1/s1
• InChIKey: OTYDLRQGVMMGRC-GEDCZMNLSA-N
• XLogP: 6.07
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one?

The IUPAC name of (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one (CID 10246424) is (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one.

What is the SMILES notation for (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one?

The canonical SMILES for (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one is C=C(C)/C=C(\C)C(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(=C)CC.

What is the InChIKey of (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one?

The InChIKey is OTYDLRQGVMMGRC-GEDCZMNLSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-12-15(4)19(22-23(10,11)20(7,8)9)17(6)18(21)16(5)13-14(2)3/h13,17,19H,2,4,12H2,1,3,5-11H3/b16-13+/t17-,19-/m1/s1.

What are the key properties of (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one?

(3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one has a molecular weight of 336.59 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidenedeca-1,3-dien-5-one is sourced from PubChem (CID 10246424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).