methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate

C39H76O6Si3 — CID 134881150

IUPACmethyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C(O)C#CCCCC(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H76O6Si3/c1-16-20-22-25-31(43-46(12,13)38(5,6)7)28-29-32-34(44-47(14,15)39(8,9)10)30-35(45-48(17-2,18-3)19-4)37(32)33(40)26-23-21-24-27-36(41)42-11/h28-29,31-35,37,40H,16-22,24-25,27,30H2,1-15H3/b29-28+/t31-,32-,33?,34+,35+,37-/m0/s1
InChIKeyARALTHBLUWCHSF-RYVRFSIISA-N
MW725.29 g/mol
LogP10.64
Rot. Bonds19

About methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate

methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate (PubChem CID 134881150) has the molecular formula C39H76O6Si3 and a molecular weight of 725.29 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate
PubChem CID134881150
Molecular FormulaC39H76O6Si3
Molecular Weight725.29 g/mol
Exact Mass724.49
IUPAC Namemethyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C(O)C#CCCCC(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H76O6Si3/c1-16-20-22-25-31(43-46(12,13)38(5,6)7)28-29-32-34(44-47(14,15)39(8,9)10)30-35(45-48(17-2,18-3)19-4)37(32)33(40)26-23-21-24-27-36(41)42-11/h28-29,31-35,37,40H,16-22,24-25,27,30H2,1-15H3/b29-28+/t31-,32-,33?,34+,35+,37-/m0/s1
InChIKeyARALTHBLUWCHSF-RYVRFSIISA-N
XLogP10.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.29
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate?
The IUPAC name of methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate (CID 134881150) is methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate?
The canonical SMILES for methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C(O)C#CCCCC(=O)OC)[C@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate?
The InChIKey is ARALTHBLUWCHSF-RYVRFSIISA-N. The full InChI is InChI=1S/C39H76O6Si3/c1-16-20-22-25-31(43-46(12,13)38(5,6)7)28-29-32-34(44-47(14,15)39(8,9)10)30-35(45-48(17-2,18-3)19-4)37(32)33(40)26-23-21-24-27-36(41)42-11/h28-29,31-35,37,40H,16-22,24-25,27,30H2,1-15H3/b29-28+/t31-,32-,33?,34+,35+,37-/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate?
methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate has a molecular weight of 725.29 g/mol, XLogP of 10.64, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-triethylsilyloxycyclopentyl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 134881150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).