[(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate

C23H40O5Si — CID 102243325

About [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate

[(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate (PubChem CID 102243325) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate
• PubChem CID: 102243325
• Molecular Formula: C23H40O5Si
• Molecular Weight: 424.65 g/mol
• Exact Mass: 424.26
• IUPAC Name: [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate
• SMILES: C=CC(=O)O[C@H](/C=C/C=C/C1(C)OCC(C)(C)CO1)[C@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H40O5Si/c1-11-20(24)27-19(18(2)28-29(9,10)21(3,4)5)14-12-13-15-23(8)25-16-22(6,7)17-26-23/h11-15,18-19H,1,16-17H2,2-10H3/b14-12+,15-13+/t18-,19+/m0/s1
• InChIKey: KLDOUYUFVBPXFL-RGIKDIGWSA-N
• XLogP: 5.40
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate?

The IUPAC name of [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate (CID 102243325) is [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate.

What is the SMILES notation for [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate?

The canonical SMILES for [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate is C=CC(=O)O[C@H](/C=C/C=C/C1(C)OCC(C)(C)CO1)[C@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate?

The InChIKey is KLDOUYUFVBPXFL-RGIKDIGWSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-11-20(24)27-19(18(2)28-29(9,10)21(3,4)5)14-12-13-15-23(8)25-16-22(6,7)17-26-23/h11-15,18-19H,1,16-17H2,2-10H3/b14-12+,15-13+/t18-,19+/m0/s1.

What are the key properties of [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate?

[(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate has a molecular weight of 424.65 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,6E)-2-[tert-butyl(dimethyl)silyl]oxy-7-(2,5,5-trimethyl-1,3-dioxan-2-yl)hepta-4,6-dien-3-yl] prop-2-enoate is sourced from PubChem (CID 102243325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).