(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid

C42H64O7Si — CID 59850518

IUPAC(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H64O7Si/c1-8-9-10-13-18-25-34(43)26-19-14-11-12-15-24-31-37(38(44)45)42(47,39(46)49-40(2,3)4)32-33-48-50(41(5,6)7,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h16-17,20-24,27-31,37,47H,8-15,18-19,25-26,32-33H2,1-7H3,(H,44,45)/b31-24+/t37-,42+/m1/s1
InChIKeyYHIXMXMXCTUATK-WLKNZPFDSA-N
MW709.05 g/mol
LogP8.55
Rot. Bonds23

About (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid

(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid (PubChem CID 59850518) has the molecular formula C42H64O7Si and a molecular weight of 709.05 g/mol. Its IUPAC name is (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid
PubChem CID59850518
Molecular FormulaC42H64O7Si
Molecular Weight709.05 g/mol
Exact Mass708.44
IUPAC Name(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H64O7Si/c1-8-9-10-13-18-25-34(43)26-19-14-11-12-15-24-31-37(38(44)45)42(47,39(46)49-40(2,3)4)32-33-48-50(41(5,6)7,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h16-17,20-24,27-31,37,47H,8-15,18-19,25-26,32-33H2,1-7H3,(H,44,45)/b31-24+/t37-,42+/m1/s1
InChIKeyYHIXMXMXCTUATK-WLKNZPFDSA-N
XLogP8.55
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.05
LogP ≤ 58.55
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl (2S,3S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
CID 123697930
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate
CID 118263419
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxynonan-4-one
CID 11037048
[(E)-1,2-dicarboxy-1-(phenylmercurio)tetradec-3-enyl]-phenylmercury
CID 20509677
N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 140525745
(2R,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-2-[(E)-8-(2-heptyl-1,3-dioxolan-2-yl)oct-1-enyl]pentane-1,3-diol
CID 58713414
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
tert-butyl (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoate
CID 59850498
(E,5R,6S)-1-[tert-butyl(diphenyl)silyl]oxytridec-3-en-7-yne-5,6-diol
CID 135030913

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid?
The IUPAC name of (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid (CID 59850518) is (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid.
What is the SMILES notation for (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid?
The canonical SMILES for (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)O)[C@@](O)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid?
The InChIKey is YHIXMXMXCTUATK-WLKNZPFDSA-N. The full InChI is InChI=1S/C42H64O7Si/c1-8-9-10-13-18-25-34(43)26-19-14-11-12-15-24-31-37(38(44)45)42(47,39(46)49-40(2,3)4)32-33-48-50(41(5,6)7,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h16-17,20-24,27-31,37,47H,8-15,18-19,25-26,32-33H2,1-7H3,(H,44,45)/b31-24+/t37-,42+/m1/s1.
What are the key properties of (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid?
(E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid has a molecular weight of 709.05 g/mol, XLogP of 8.55, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-11-oxooctadec-3-enoic acid is sourced from PubChem (CID 59850518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).