2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

C37H64O8Si2 — CID 89025022

About 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (PubChem CID 89025022) has the molecular formula C37H64O8Si2 and a molecular weight of 693.08 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• PubChem CID: 89025022
• Molecular Formula: C37H64O8Si2
• Molecular Weight: 693.08 g/mol
• Exact Mass: 692.41
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
• SMILES: COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C37H64O8Si2/c1-26(28(3)45-47(14,15)36(4,5)6)19-20-27(2)34-31(43-37(7,8)44-34)18-16-17-29-23-30(40-10)24-32(42-25-39-9)33(29)35(38)41-21-22-46(11,12)13/h16-17,19-20,23-24,26-28,31,34H,18,21-22,25H2,1-15H3/b17-16+,20-19-/t26-,27?,28-,31-,34+/m0/s1
• InChIKey: UKGYBYSUAVENMR-ARPDVLSISA-N
• XLogP: 9.34
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.08
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate (CID 89025022) is 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is COCOc1cc(OC)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

The InChIKey is UKGYBYSUAVENMR-ARPDVLSISA-N. The full InChI is InChI=1S/C37H64O8Si2/c1-26(28(3)45-47(14,15)36(4,5)6)19-20-27(2)34-31(43-37(7,8)44-34)18-16-17-29-23-30(40-10)24-32(42-25-39-9)33(29)35(38)41-21-22-46(11,12)13/h16-17,19-20,23-24,26-28,31,34H,18,21-22,25H2,1-15H3/b17-16+,20-19-/t26-,27?,28-,31-,34+/m0/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate has a molecular weight of 693.08 g/mol, XLogP of 9.34, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 89025022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).