(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate

C25H49O3Si2- — CID 135046756

IUPAC(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C=C([O-])C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-12-13-14-15-22(27-29(8,9)24(2,3)4)17-16-20-18-21(26)19-23(20)28-30(10,11)25(5,6)7/h16-18,20,22-23,26H,12-15,19H2,1-11H3/p-1/b17-16+/t20-,22+,23-/m1/s1
InChIKeyOTJFZLVYLXJNKC-OAVCZXIDSA-M
MW453.84 g/mol
LogP7.17
Rot. Bonds10

About (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate

(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate (PubChem CID 135046756) has the molecular formula C25H49O3Si2- and a molecular weight of 453.84 g/mol. Its IUPAC name is (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate.

Molecular Properties

Compound Name(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate
PubChem CID135046756
Molecular FormulaC25H49O3Si2-
Molecular Weight453.84 g/mol
Exact Mass453.32
IUPAC Name(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate
SMILESCCCCC[C@@H](/C=C/[C@@H]1C=C([O-])C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si2/c1-12-13-14-15-22(27-29(8,9)24(2,3)4)17-16-20-18-21(26)19-23(20)28-30(10,11)25(5,6)7/h16-18,20,22-23,26H,12-15,19H2,1-11H3/p-1/b17-16+/t20-,22+,23-/m1/s1
InChIKeyOTJFZLVYLXJNKC-OAVCZXIDSA-M
XLogP7.17
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,4,4a,5,8-hexahydro-1H-benzo[7]annulen-9-yl]oxy-tert-butyl-dimethylsilane
CID 11090852
(1R,4R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11255806
tert-butyl-[(1R,4S)-4-ethenyl-3-trimethylsilylcyclopent-2-en-1-yl]oxy-dimethylsilane
CID 11358411
tert-butyl-[(3S,4S,5E,8R)-3,6-dimethyl-8-triethylsilyloxyundeca-1,5-dien-4-yl]oxy-dimethylsilane
CID 11430610
(1S,4S)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11782315
tert-butyl-[(1S,3S)-2,2-dimethyl-1-[(E)-prop-1-enyl]-3-trimethylsilyloxyhex-5-enoxy]-dimethylsilane
CID 134951609
triethyl-[(2E)-1-(3-methyl-2-methylidenebutyl)-3-triethylsilylhexa-2,5-dienoxy]silane
CID 135020840
(3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol
CID 50915854
(4R,5S,2E)-5,7-bis(tert-Butyldimethylsilyloxy)-4-methylhept-2-en-1-ol
CID 11176741
tert-butyl-[(3R,4R)-2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
CID 18598961
Tert-butyl-dimethyl-[(2-trimethylsilyloxycyclohex-2-en-1-yl)methoxy]silane
CID 19379293
tert-butyl-[2-but-1-ynyl-3-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-4-triethylsilyloxycyclopenten-1-yl]oxy-dimethylsilane
CID 20270664

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate?
The IUPAC name of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate (CID 135046756) is (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate.
What is the SMILES notation for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate?
The canonical SMILES for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate is CCCCC[C@@H](/C=C/[C@@H]1C=C([O-])C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate?
The InChIKey is OTJFZLVYLXJNKC-OAVCZXIDSA-M. The full InChI is InChI=1S/C25H50O3Si2/c1-12-13-14-15-22(27-29(8,9)24(2,3)4)17-16-20-18-21(26)19-23(20)28-30(10,11)25(5,6)7/h16-18,20,22-23,26H,12-15,19H2,1-11H3/p-1/b17-16+/t20-,22+,23-/m1/s1.
What are the key properties of (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate?
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate has a molecular weight of 453.84 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopenten-1-olate is sourced from PubChem (CID 135046756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).