2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate

C81H110O21Si2 — CID 159673561

About 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate (PubChem CID 159673561) has the molecular formula C81H110O21Si2 and a molecular weight of 1475.92 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate
• PubChem CID: 159673561
• Molecular Formula: C81H110O21Si2
• Molecular Weight: 1475.92 g/mol
• Exact Mass: 1474.71
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate
• SMILES: COCOc1cc(/C=C/CC2OC(C)(C)OC2C(/C=C\C[C@H](C)OCc2ccc(OC)cc2)OC(=O)c2ccccc2)c(C(=O)OCC[Si](C)(C)C)c(OCOC)c1.COCOc1cc(C)cc(/C=C/CC2OC(C)(C)OC2C(/C=C\C[C@@H](C)O)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C45H60O12Si.C36H50O9Si/c1-32(52-29-33-21-23-36(50-6)24-22-33)15-13-19-38(55-43(46)34-16-11-10-12-17-34)42-39(56-45(2,3)57-42)20-14-18-35-27-37(53-30-48-4)28-40(54-31-49-5)41(35)44(47)51-25-26-58(7,8)9;1-25-22-28(32(31(23-25)42-24-40-5)35(39)41-20-21-46(6,7)8)17-13-19-30-33(45-36(3,4)44-30)29(18-12-14-26(2)37)43-34(38)27-15-10-9-11-16-27/h10-14,16-19,21-24,27-28,32,38-39,42H,15,20,25-26,29-31H2,1-9H3;9-13,15-18,22-23,26,29-30,33,37H,14,19-21,24H2,1-8H3/b18-14+,19-13-;17-13+,18-12-/t32-,38?,39?,42?;26-,29?,30?,33?/m01/s1
• InChIKey: MUHOYUYIXQAOFD-RVXSGYHASA-N
• XLogP: 15.81
• TPSA: 236.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.92
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate (CID 159673561) is 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate is COCOc1cc(/C=C/CC2OC(C)(C)OC2C(/C=C\C[C@H](C)OCc2ccc(OC)cc2)OC(=O)c2ccccc2)c(C(=O)OCC[Si](C)(C)C)c(OCOC)c1.COCOc1cc(C)cc(/C=C/CC2OC(C)(C)OC2C(/C=C\C[C@@H](C)O)OC(=O)c2ccccc2)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate?

The InChIKey is MUHOYUYIXQAOFD-RVXSGYHASA-N. The full InChI is InChI=1S/C45H60O12Si.C36H50O9Si/c1-32(52-29-33-21-23-36(50-6)24-22-33)15-13-19-38(55-43(46)34-16-11-10-12-17-34)42-39(56-45(2,3)57-42)20-14-18-35-27-37(53-30-48-4)28-40(54-31-49-5)41(35)44(47)51-25-26-58(7,8)9;1-25-22-28(32(31(23-25)42-24-40-5)35(39)41-20-21-46(6,7)8)17-13-19-30-33(45-36(3,4)44-30)29(18-12-14-26(2)37)43-34(38)27-15-10-9-11-16-27/h10-14,16-19,21-24,27-28,32,38-39,42H,15,20,25-26,29-31H2,1-9H3;9-13,15-18,22-23,26,29-30,33,37H,14,19-21,24H2,1-8H3/b18-14+,19-13-;17-13+,18-12-/t32-,38?,39?,42?;26-,29?,30?,33?/m01/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate?

2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate has a molecular weight of 1475.92 g/mol, XLogP of 15.81, 39 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate is sourced from PubChem (CID 159673561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).