methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate

C37H70O5Si3 — CID 88689901

IUPACmethyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CCC=C=CCC(=O)OC)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C37H70O5Si3/c1-15-19-28-37(8,42-43(10,11)12)29-24-26-32-31(25-22-20-21-23-27-35(38)39-9)33(40-44(13,14)36(5,6)7)30-34(32)41-45(16-2,17-3)18-4/h20,23-24,26,32,34H,15-19,22,25,27-30H2,1-14H3/b26-24+/t21?,32-,34-,37?/m1/s1
InChIKeyIBEHLNIBKYNSAR-WYDRRJCESA-N
MW679.22 g/mol
LogP11.47
Rot. Bonds20

About methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate

methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate (PubChem CID 88689901) has the molecular formula C37H70O5Si3 and a molecular weight of 679.22 g/mol. Its IUPAC name is methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate.

Molecular Properties

Compound Namemethyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate
PubChem CID88689901
Molecular FormulaC37H70O5Si3
Molecular Weight679.22 g/mol
Exact Mass678.45
IUPAC Namemethyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CCC=C=CCC(=O)OC)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C37H70O5Si3/c1-15-19-28-37(8,42-43(10,11)12)29-24-26-32-31(25-22-20-21-23-27-35(38)39-9)33(40-44(13,14)36(5,6)7)30-34(32)41-45(16-2,17-3)18-4/h20,23-24,26,32,34H,15-19,22,25,27-30H2,1-14H3/b26-24+/t21?,32-,34-,37?/m1/s1
InChIKeyIBEHLNIBKYNSAR-WYDRRJCESA-N
XLogP11.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate?
The IUPAC name of methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate (CID 88689901) is methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate.
What is the SMILES notation for methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate?
The canonical SMILES for methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate is CCCCC(C)(C/C=C/[C@@H]1C(CCC=C=CCC(=O)OC)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate?
The InChIKey is IBEHLNIBKYNSAR-WYDRRJCESA-N. The full InChI is InChI=1S/C37H70O5Si3/c1-15-19-28-37(8,42-43(10,11)12)29-24-26-32-31(25-22-20-21-23-27-35(38)39-9)33(40-44(13,14)36(5,6)7)30-34(32)41-45(16-2,17-3)18-4/h20,23-24,26,32,34H,15-19,22,25,27-30H2,1-14H3/b26-24+/t21?,32-,34-,37?/m1/s1.
What are the key properties of methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate?
methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate has a molecular weight of 679.22 g/mol, XLogP of 11.47, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]hepta-3,4-dienoate is sourced from PubChem (CID 88689901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).