methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate

C36H66O9Si — CID 163066835

IUPACmethyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
SMILESCCO[C@H](CC)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)/C(C)=C/[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C36H66O9Si/c1-19-26(40-20-2)36(15)30(42-34(12,13)45-36)23(4)27(37)22(3)21-35(14)29(41-33(10,11)44-35)24(5)28(25(6)31(38)39-16)43-46(17,18)32(7,8)9/h21,23-26,28-30H,19-20H2,1-18H3/b22-21+/t23-,24-,25+,26+,28-,29+,30+,35+,36+/m0/s1
InChIKeyZSXOESDFZFOLOC-FFEKDBAISA-N
MW671.00 g/mol
LogP7.61
Rot. Bonds14

About methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate

methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate (PubChem CID 163066835) has the molecular formula C36H66O9Si and a molecular weight of 671.00 g/mol. Its IUPAC name is methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
PubChem CID163066835
Molecular FormulaC36H66O9Si
Molecular Weight671.00 g/mol
Exact Mass670.45
IUPAC Namemethyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
SMILESCCO[C@H](CC)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)/C(C)=C/[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C36H66O9Si/c1-19-26(40-20-2)36(15)30(42-34(12,13)45-36)23(4)27(37)22(3)21-35(14)29(41-33(10,11)44-35)24(5)28(25(6)31(38)39-16)43-46(17,18)32(7,8)9/h21,23-26,28-30H,19-20H2,1-18H3/b22-21+/t23-,24-,25+,26+,28-,29+,30+,35+,36+/m0/s1
InChIKeyZSXOESDFZFOLOC-FFEKDBAISA-N
XLogP7.61
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.00
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
The IUPAC name of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate (CID 163066835) is methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate.
What is the SMILES notation for methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
The canonical SMILES for methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate is CCO[C@H](CC)[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)C(=O)/C(C)=C/[C@@]1(C)OC(C)(C)O[C@@H]1[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
The InChIKey is ZSXOESDFZFOLOC-FFEKDBAISA-N. The full InChI is InChI=1S/C36H66O9Si/c1-19-26(40-20-2)36(15)30(42-34(12,13)45-36)23(4)27(37)22(3)21-35(14)29(41-33(10,11)44-35)24(5)28(25(6)31(38)39-16)43-46(17,18)32(7,8)9/h21,23-26,28-30H,19-20H2,1-18H3/b22-21+/t23-,24-,25+,26+,28-,29+,30+,35+,36+/m0/s1.
What are the key properties of methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate?
methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate has a molecular weight of 671.00 g/mol, XLogP of 7.61, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(E,4R)-4-[(4R,5R)-5-[(1R)-1-ethoxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopent-1-enyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate is sourced from PubChem (CID 163066835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).