[(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate

C32H50O8Si — CID 177418532

About [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate

[(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate (PubChem CID 177418532) has the molecular formula C32H50O8Si and a molecular weight of 590.83 g/mol. Its IUPAC name is [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate.

Molecular Properties

• Compound Name: [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate
• PubChem CID: 177418532
• Molecular Formula: C32H50O8Si
• Molecular Weight: 590.83 g/mol
• Exact Mass: 590.33
• IUPAC Name: [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate
• SMILES: C=CC[C@@H](C)OC(=O)c1c(CC(=O)/C=C\C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)cc(OCOCC)cc1OCOCC
• InChI: InChI=1S/C32H50O8Si/c1-11-16-24(5)39-31(34)30-25(20-28(37-22-35-13-3)21-29(30)38-23-36-14-4)19-26(33)17-15-18-27(12-2)40-41(9,10)32(6,7)8/h11-12,15,17,20-21,24,27H,1-2,13-14,16,18-19,22-23H2,3-10H3/b17-15-/t24-,27-/m1/s1
• InChIKey: YSUUFXCSFCVJCR-NDEGZFIQSA-N
• XLogP: 7.19
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.83
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate?

The IUPAC name of [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate (CID 177418532) is [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate.

What is the SMILES notation for [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate?

The canonical SMILES for [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate is C=CC[C@@H](C)OC(=O)c1c(CC(=O)/C=C\C[C@@H](C=C)O[Si](C)(C)C(C)(C)C)cc(OCOCC)cc1OCOCC.

What is the InChIKey of [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate?

The InChIKey is YSUUFXCSFCVJCR-NDEGZFIQSA-N. The full InChI is InChI=1S/C32H50O8Si/c1-11-16-24(5)39-31(34)30-25(20-28(37-22-35-13-3)21-29(30)38-23-36-14-4)19-26(33)17-15-18-27(12-2)40-41(9,10)32(6,7)8/h11-12,15,17,20-21,24,27H,1-2,13-14,16,18-19,22-23H2,3-10H3/b17-15-/t24-,27-/m1/s1.

What are the key properties of [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate?

[(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate has a molecular weight of 590.83 g/mol, XLogP of 7.19, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate is sourced from PubChem (CID 177418532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).