(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal

C29H48O4Si — CID 134836196

About (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal

(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal (PubChem CID 134836196) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal.

Molecular Properties

• Compound Name: (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
• PubChem CID: 134836196
• Molecular Formula: C29H48O4Si
• Molecular Weight: 488.79 g/mol
• Exact Mass: 488.33
• IUPAC Name: (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
• SMILES: C#C[C@@H]1O[C@@]2(CCC(C)[C@@H](C/C=C(C)/C=C/C=O)O2)CC[C@@]1(CCCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H48O4Si/c1-10-12-18-28(33-34(8,9)27(5,6)7)20-21-29(32-26(28)11-2)19-17-24(4)25(31-29)16-15-23(3)14-13-22-30/h2,13-15,22,24-26H,10,12,16-21H2,1,3-9H3/b14-13+,23-15+/t24?,25-,26+,28-,29+/m1/s1
• InChIKey: JWBPPPPTAWYVCU-JGWPLKRASA-N
• XLogP: 7.35
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.79
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal?

The IUPAC name of (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal (CID 134836196) is (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal.

What is the SMILES notation for (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal?

The canonical SMILES for (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal is C#C[C@@H]1O[C@@]2(CCC(C)[C@@H](C/C=C(C)/C=C/C=O)O2)CC[C@@]1(CCCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal?

The InChIKey is JWBPPPPTAWYVCU-JGWPLKRASA-N. The full InChI is InChI=1S/C29H48O4Si/c1-10-12-18-28(33-34(8,9)27(5,6)7)20-21-29(32-26(28)11-2)19-17-24(4)25(31-29)16-15-23(3)14-13-22-30/h2,13-15,22,24-26H,10,12,16-21H2,1,3-9H3/b14-13+,23-15+/t24?,25-,26+,28-,29+/m1/s1.

What are the key properties of (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal?

(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal has a molecular weight of 488.79 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal is sourced from PubChem (CID 134836196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).