[(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate

C23H40O5Si — CID 102395641

About [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate

[(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate (PubChem CID 102395641) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate
• PubChem CID: 102395641
• Molecular Formula: C23H40O5Si
• Molecular Weight: 424.65 g/mol
• Exact Mass: 424.26
• IUPAC Name: [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate
• SMILES: C=CCC(/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)C=C
• InChI: InChI=1S/C23H40O5Si/c1-11-13-18(25-21(24)12-2)14-15-19-16-20(27-23(7,8)26-19)17(3)28-29(9,10)22(4,5)6/h11-12,14-15,17-20H,1-2,13,16H2,3-10H3/b15-14-/t17-,18?,19+,20+/m0/s1
• InChIKey: MSPRJSIOLCPNSA-YTHXTMRESA-N
• XLogP: 5.54
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?

The IUPAC name of [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate (CID 102395641) is [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate.

What is the SMILES notation for [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?

The canonical SMILES for [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate is C=CCC(/C=C\[C@@H]1C[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)OC(C)(C)O1)OC(=O)C=C.

What is the InChIKey of [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?

The InChIKey is MSPRJSIOLCPNSA-YTHXTMRESA-N. The full InChI is InChI=1S/C23H40O5Si/c1-11-13-18(25-21(24)12-2)14-15-19-16-20(27-23(7,8)26-19)17(3)28-29(9,10)22(4,5)6/h11-12,14-15,17-20H,1-2,13,16H2,3-10H3/b15-14-/t17-,18?,19+,20+/m0/s1.

What are the key properties of [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate?

[(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate has a molecular weight of 424.65 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z)-1-[(4S,6R)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hexa-1,5-dien-3-yl] prop-2-enoate is sourced from PubChem (CID 102395641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).