[(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol

C22H42O3Si — CID 24865148

About [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol

[(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol (PubChem CID 24865148) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol
• PubChem CID: 24865148
• Molecular Formula: C22H42O3Si
• Molecular Weight: 382.66 g/mol
• Exact Mass: 382.29
• IUPAC Name: [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol
• SMILES: C=C(/C=C(\C)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)C[C@@H]1O[C@H]1CO
• InChI: InChI=1S/C22H42O3Si/c1-16(12-17(2)14-20-21(15-23)25-20)13-19(4)18(3)10-11-24-26(8,9)22(5,6)7/h13,17-18,20-21,23H,1,10-12,14-15H2,2-9H3/b19-13+/t17-,18+,20+,21+/m1/s1
• InChIKey: DBAFLVXUYMQEQG-DGFGOUPJSA-N
• XLogP: 5.71
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol?

The IUPAC name of [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol (CID 24865148) is [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol.

What is the SMILES notation for [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol?

The canonical SMILES for [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol is C=C(/C=C(\C)[C@@H](C)CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)C[C@@H]1O[C@H]1CO.

What is the InChIKey of [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol?

The InChIKey is DBAFLVXUYMQEQG-DGFGOUPJSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-16(12-17(2)14-20-21(15-23)25-20)13-19(4)18(3)10-11-24-26(8,9)22(5,6)7/h13,17-18,20-21,23H,1,10-12,14-15H2,2-9H3/b19-13+/t17-,18+,20+,21+/m1/s1.

What are the key properties of [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol?

[(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol has a molecular weight of 382.66 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[(E,2R,7S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6,7-trimethyl-4-methylidenenon-5-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 24865148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).