(4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one

C25H46O2Si — CID 10024335

About (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one

(4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one (PubChem CID 10024335) has the molecular formula C25H46O2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one.

Molecular Properties

• Compound Name: (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one
• PubChem CID: 10024335
• Molecular Formula: C25H46O2Si
• Molecular Weight: 406.73 g/mol
• Exact Mass: 406.33
• IUPAC Name: (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one
• SMILES: C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)/C=C/C
• InChI: InChI=1S/C25H46O2Si/c1-13-15-18(3)16-19(4)17-21(6)23(26)22(7)24(20(5)14-2)27-28(11,12)25(8,9)10/h13,15,17-18,21-22,24H,5,14,16H2,1-4,6-12H3/b15-13+,19-17+/t18-,21-,22-,24-/m1/s1
• InChIKey: FXSZTHMFLBMQKM-JUDYRNMYSA-N
• XLogP: 7.73
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.73
LogP ≤ 5	7.73
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'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one?

The IUPAC name of (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one (CID 10024335) is (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one.

What is the SMILES notation for (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one?

The canonical SMILES for (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)/C=C/C.

What is the InChIKey of (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one?

The InChIKey is FXSZTHMFLBMQKM-JUDYRNMYSA-N. The full InChI is InChI=1S/C25H46O2Si/c1-13-15-18(3)16-19(4)17-21(6)23(26)22(7)24(20(5)14-2)27-28(11,12)25(8,9)10/h13,15,17-18,21-22,24H,5,14,16H2,1-4,6-12H3/b15-13+,19-17+/t18-,21-,22-,24-/m1/s1.

What are the key properties of (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one?

(4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one has a molecular weight of 406.73 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,7R,8E,11S,12E)-4-[tert-butyl(dimethyl)silyl]oxy-5,7,9,11-tetramethyl-3-methylidenetetradeca-8,12-dien-6-one is sourced from PubChem (CID 10024335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).