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

C37H71FO4Si3 — CID 70440863

IUPAC8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-fluorooct-6-yn-2-ol
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CC#CC(F)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/C37H71FO4Si3/c1-15-19-27-37(9,42-43(10,11)12)28-21-24-33-32(23-20-22-31(38)26-25-30(5)39)34(40-44(13,14)36(6,7)8)29-35(33)41-45(16-2,17-3)18-4/h21,24,30-31,33,35,39H,15-19,23,25-29H2,1-14H3/b24-21+/t30?,31?,33-,35-,37?/m1/s1
InChIKeyHRXPLHLUYQCYES-HZVJTOKPSA-N
MW683.23 g/mol
LogP11.31
Rot. Bonds19

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

8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-fluorooct-6-yn-2-ol (PubChem CID 70440863) has the molecular formula C37H71FO4Si3 and a molecular weight of 683.23 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]-5-fluorooct-6-yn-2-ol.

Molecular Properties

Compound Name8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-fluorooct-6-yn-2-ol
PubChem CID70440863
Molecular FormulaC37H71FO4Si3
Molecular Weight683.23 g/mol
Exact Mass682.46
IUPAC Name8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-fluorooct-6-yn-2-ol
SMILESCCCCC(C)(C/C=C/[C@@H]1C(CC#CC(F)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/C37H71FO4Si3/c1-15-19-27-37(9,42-43(10,11)12)28-21-24-33-32(23-20-22-31(38)26-25-30(5)39)34(40-44(13,14)36(6,7)8)29-35(33)41-45(16-2,17-3)18-4/h21,24,30-31,33,35,39H,15-19,23,25-29H2,1-14H3/b24-21+/t30?,31?,33-,35-,37?/m1/s1
InChIKeyHRXPLHLUYQCYES-HZVJTOKPSA-N
XLogP11.31
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.23
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

tert-butyl-dimethyl-[3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-2-prop-2-ynyl-4-triethylsilyloxycyclopenten-1-yl]oxysilane
CID 13519198
tert-butyl-dimethyl-[(3R,4R)-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-2-prop-2-ynyl-4-triethylsilyloxycyclopenten-1-yl]oxysilane
CID 13519199
tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
CID 18598961
5-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal
CID 18602047
5-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal
CID 20243219
tert-butyl-[2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
CID 20270664
Tert-butyl-dimethyl-[3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-2-prop-2-ynyl-4-triethylsilyloxycyclopenten-1-yl]oxysilane
CID 57252739
Tert-butyl-[2-but-1-ynyl-3-(4-methyl-4-trimethylsilyloxyoct-1-enyl)-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
CID 57295699
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
[1-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-7-hydroxyoct-2-yn-4-yl] acetate
CID 70490073
5-[(4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]pent-2-ynal
CID 88688243
(3R,4S,5Z,8S,9R,10R,11S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13-diene-1,11-diol
CID 89359710

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]-5-fluorooct-6-yn-2-ol?
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]-5-fluorooct-6-yn-2-ol (CID 70440863) is 8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-fluorooct-6-yn-2-ol.
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]-5-fluorooct-6-yn-2-ol?
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]-5-fluorooct-6-yn-2-ol is CCCCC(C)(C/C=C/[C@@H]1C(CC#CC(F)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]-5-fluorooct-6-yn-2-ol?
The InChIKey is HRXPLHLUYQCYES-HZVJTOKPSA-N. The full InChI is InChI=1S/C37H71FO4Si3/c1-15-19-27-37(9,42-43(10,11)12)28-21-24-33-32(23-20-22-31(38)26-25-30(5)39)34(40-44(13,14)36(6,7)8)29-35(33)41-45(16-2,17-3)18-4/h21,24,30-31,33,35,39H,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]-5-fluorooct-6-yn-2-ol?
8-[(4R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]-5-fluorooct-6-yn-2-ol has a molecular weight of 683.23 g/mol, XLogP of 11.31, 19 rotatable bonds, 1 hydrogen bond donors, and 4 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]-5-fluorooct-6-yn-2-ol is sourced from PubChem (CID 70440863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).