2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate

C89H144O14P2Si4 — CID 159609471

About 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate

2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate (PubChem CID 159609471) has the molecular formula C89H144O14P2Si4 and a molecular weight of 1612.41 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate
• PubChem CID: 159609471
• Molecular Formula: C89H144O14P2Si4
• Molecular Weight: 1612.41 g/mol
• Exact Mass: 1610.91
• IUPAC Name: 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate
• SMILES: COPCCCCc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)O[Si](C)(C)C(C)(C)C)c1.COPCCCCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C55H87O7PSi3.C34H57O7PSi/c1-41(43(3)61-66(54(7,8)9,46-29-20-18-21-30-46)47-31-22-19-23-32-47)34-35-49(62-65(16,17)53(4,5)6)51-48(59-55(10,11)60-51)33-26-28-45-40-44(27-24-25-37-63-57-12)39-42(2)50(45)52(56)58-36-38-64(13,14)15;1-23(25(3)35)18-19-29(41-43(10,11)33(4,5)6)31-28(39-34(7,8)40-31)17-14-16-27-22-26(15-12-13-20-42-38-9)21-24(2)30(27)32(36)37/h18-23,26,28-32,34-35,39-41,43,48-49,51,63H,24-25,27,33,36-38H2,1-17H3;14,16,18-19,21-23,25,28-29,31,35,42H,12-13,15,17,20H2,1-11H3,(H,36,37)/b28-26+,35-34-;16-14+,19-18-/t41-,43+,48+,49?,51+;23-,25+,28+,29?,31+/m11/s1
• InChIKey: MMMMMHOQSJQAHC-QQNUSUOKSA-N
• XLogP: 21.67
• TPSA: 166.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.41
LogP ≤ 5	21.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate?

The IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate (CID 159609471) is 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate.

What is the SMILES notation for 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate?

The canonical SMILES for 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate is COPCCCCc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)O[Si](C)(C)C(C)(C)C)c1.COPCCCCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate?

The InChIKey is MMMMMHOQSJQAHC-QQNUSUOKSA-N. The full InChI is InChI=1S/C55H87O7PSi3.C34H57O7PSi/c1-41(43(3)61-66(54(7,8)9,46-29-20-18-21-30-46)47-31-22-19-23-32-47)34-35-49(62-65(16,17)53(4,5)6)51-48(59-55(10,11)60-51)33-26-28-45-40-44(27-24-25-37-63-57-12)39-42(2)50(45)52(56)58-36-38-64(13,14)15;1-23(25(3)35)18-19-29(41-43(10,11)33(4,5)6)31-28(39-34(7,8)40-31)17-14-16-27-22-26(15-12-13-20-42-38-9)21-24(2)30(27)32(36)37/h18-23,26,28-32,34-35,39-41,43,48-49,51,63H,24-25,27,33,36-38H2,1-17H3;14,16,18-19,21-23,25,28-29,31,35,42H,12-13,15,17,20H2,1-11H3,(H,36,37)/b28-26+,35-34-;16-14+,19-18-/t41-,43+,48+,49?,51+;23-,25+,28+,29?,31+/m11/s1.

What are the key properties of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate?

2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate has a molecular weight of 1612.41 g/mol, XLogP of 21.67, 39 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate is sourced from PubChem (CID 159609471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).