(Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile

C52H69NO4Si2 — CID 11239851

IUPAC(Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile
SMILESCCCCC[C@H](O)/C=C/[C@@H]1O[C@H]([C@@H](C/C=C\CCCC#N)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C52H69NO4Si2/c1-8-9-17-28-42(54)38-39-47-50(57-59(52(5,6)7,45-33-22-15-23-34-45)46-35-24-16-25-36-46)41-49(55-47)48(37-26-11-10-12-27-40-53)56-58(51(2,3)4,43-29-18-13-19-30-43)44-31-20-14-21-32-44/h11,13-16,18-26,29-36,38-39,42,47-50,54H,8-10,12,17,27-28,37,41H2,1-7H3/b26-11-,39-38+/t42-,47-,48+,49-,50-/m0/s1
InChIKeyFUEYGSUGGDRFCT-JOYDVBBGSA-N
MW828.30 g/mol
LogP10.17
Rot. Bonds20

About (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile

(Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile (PubChem CID 11239851) has the molecular formula C52H69NO4Si2 and a molecular weight of 828.30 g/mol. Its IUPAC name is (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile.

Molecular Properties

Compound Name(Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile
PubChem CID11239851
Molecular FormulaC52H69NO4Si2
Molecular Weight828.30 g/mol
Exact Mass827.48
IUPAC Name(Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile
SMILESCCCCC[C@H](O)/C=C/[C@@H]1O[C@H]([C@@H](C/C=C\CCCC#N)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C52H69NO4Si2/c1-8-9-17-28-42(54)38-39-47-50(57-59(52(5,6)7,45-33-22-15-23-34-45)46-35-24-16-25-36-46)41-49(55-47)48(37-26-11-10-12-27-40-53)56-58(51(2,3)4,43-29-18-13-19-30-43)44-31-20-14-21-32-44/h11,13-16,18-26,29-36,38-39,42,47-50,54H,8-10,12,17,27-28,37,41H2,1-7H3/b26-11-,39-38+/t42-,47-,48+,49-,50-/m0/s1
InChIKeyFUEYGSUGGDRFCT-JOYDVBBGSA-N
XLogP10.17
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.30
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4R)-4-[(E,1R)-1-[tert-butyl(diphenyl)silyl]oxyhex-3-enyl]oxetan-2-yl]methanol
CID 71484241
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619
trimethylsilyl (E)-8-trimethylsilyloxy-8-[4-trimethylsilyloxy-5-[(E)-3-trimethylsilyloxyoct-1-enyl]oxolan-2-yl]oct-5-enoate
CID 5371731
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341
(Z,8R)-8-hydroxy-8-[(2R,4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enoic acid
CID 131840242
(Z,8R)-8-hydroxy-8-[(2S,4S,5R)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enoic acid
CID 131840247
(2S)-4-[(2R,5E,8R,11E,15E,19E)-2-[tert-butyl(diphenyl)silyl]oxy-8-hydroxydotriaconta-5,11,15,19-tetraenyl]-2-methyl-2H-furan-5-one
CID 11040097
(Z,10R)-10-hydroxy-10-[(2S,4S,5S)-4-hydroxy-5-[(E,3R)-3-hydroxyoct-1-enyl]oxolan-2-yl]dec-7-enoic acid
CID 138980905
3-[(2R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]oxolan-3-yl]propanenitrile
CID 11203959
(E,5R)-5-hydroxy-7-[(2S,3R,5S)-3-hydroxy-5-[(Z,1S)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
CID 131840080
(E,5R)-5-hydroxy-7-[(2R,3S,5S)-3-hydroxy-5-[(Z,1R)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-6-enoic acid
CID 131840086
1-[tert-butyl(diphenyl)silyl]oxyundec-5-yn-1-ol
CID 86716473

Frequently Asked Questions

What is the IUPAC name of (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile?
The IUPAC name of (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile (CID 11239851) is (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile.
What is the SMILES notation for (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile?
The canonical SMILES for (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile is CCCCC[C@H](O)/C=C/[C@@H]1O[C@H]([C@@H](C/C=C\CCCC#N)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile?
The InChIKey is FUEYGSUGGDRFCT-JOYDVBBGSA-N. The full InChI is InChI=1S/C52H69NO4Si2/c1-8-9-17-28-42(54)38-39-47-50(57-59(52(5,6)7,45-33-22-15-23-34-45)46-35-24-16-25-36-46)41-49(55-47)48(37-26-11-10-12-27-40-53)56-58(51(2,3)4,43-29-18-13-19-30-43)44-31-20-14-21-32-44/h11,13-16,18-26,29-36,38-39,42,47-50,54H,8-10,12,17,27-28,37,41H2,1-7H3/b26-11-,39-38+/t42-,47-,48+,49-,50-/m0/s1.
What are the key properties of (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile?
(Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile has a molecular weight of 828.30 g/mol, XLogP of 10.17, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,8R)-8-[tert-butyl(diphenyl)silyl]oxy-8-[(2S,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(E,3S)-3-hydroxyoct-1-enyl]oxolan-2-yl]oct-5-enenitrile is sourced from PubChem (CID 11239851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).