8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol

C37H72O5Si3 — CID 70441167

IUPAC8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CC#CC(O)CCC(C)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C37H72O5Si3/c1-15-19-27-37(9,42-43(10,11)12)28-21-24-33-32(23-20-22-31(39)26-25-30(5)38)34(40-44(13,14)36(6,7)8)29-35(33)41-45(16-2,17-3)18-4/h21,24,30-31,33,35,38-39H,15-19,23,25-29H2,1-14H3/b24-21+/t30?,31?,33-,35-,37?/m1/s1
InChIKeyOUBGNROIDINDCZ-HZVJTOKPSA-N
MW681.24 g/mol
LogP10.33
Rot. Bonds19

About 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol

8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol (PubChem CID 70441167) has the molecular formula C37H72O5Si3 and a molecular weight of 681.24 g/mol. Its IUPAC name is 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol.

Molecular Properties

Compound Name8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol
PubChem CID70441167
Molecular FormulaC37H72O5Si3
Molecular Weight681.24 g/mol
Exact Mass680.47
IUPAC Name8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CC#CC(O)CCC(C)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C
InChIInChI=1S/C37H72O5Si3/c1-15-19-27-37(9,42-43(10,11)12)28-21-24-33-32(23-20-22-31(39)26-25-30(5)38)34(40-44(13,14)36(6,7)8)29-35(33)41-45(16-2,17-3)18-4/h21,24,30-31,33,35,38-39H,15-19,23,25-29H2,1-14H3/b24-21+/t30?,31?,33-,35-,37?/m1/s1
InChIKeyOUBGNROIDINDCZ-HZVJTOKPSA-N
XLogP10.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.24
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol?
The IUPAC name of 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol (CID 70441167) is 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol.
What is the SMILES notation for 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol?
The canonical SMILES for 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol is CCCCC(C)(C/C=C/[C@@H]1C(CC#CC(O)CCC(C)O)=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 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol?
The InChIKey is OUBGNROIDINDCZ-HZVJTOKPSA-N. The full InChI is InChI=1S/C37H72O5Si3/c1-15-19-27-37(9,42-43(10,11)12)28-21-24-33-32(23-20-22-31(39)26-25-30(5)38)34(40-44(13,14)36(6,7)8)29-35(33)41-45(16-2,17-3)18-4/h21,24,30-31,33,35,38-39H,15-19,23,25-29H2,1-14H3/b24-21+/t30?,31?,33-,35-,37?/m1/s1.
What are the key properties of 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol?
8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol has a molecular weight of 681.24 g/mol, XLogP of 10.33, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oct-6-yne-2,5-diol is sourced from PubChem (CID 70441167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).