methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate

C37H52O5Si — CID 100982637

IUPACmethyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
SMILESCOC(=O)CCC/C=C/CC(O)/C=C/C1OC1C/C=C/CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H52O5Si/c1-37(2,3)43(32-22-14-11-15-23-32,33-24-16-12-17-25-33)41-30-20-10-6-5-7-18-26-34-35(42-34)29-28-31(38)21-13-8-9-19-27-36(39)40-4/h7-8,11-18,22-25,28-29,31,34-35,38H,5-6,9-10,19-21,26-27,30H2,1-4H3/b13-8+,18-7+,29-28+
InChIKeyWUVSXZVAKYNXMC-RBGSPJQDSA-N
MW604.90 g/mol
LogP7.04
Rot. Bonds19

About methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate

methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate (PubChem CID 100982637) has the molecular formula C37H52O5Si and a molecular weight of 604.90 g/mol. Its IUPAC name is methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate.

Molecular Properties

Compound Namemethyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
PubChem CID100982637
Molecular FormulaC37H52O5Si
Molecular Weight604.90 g/mol
Exact Mass604.36
IUPAC Namemethyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
SMILESCOC(=O)CCC/C=C/CC(O)/C=C/C1OC1C/C=C/CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H52O5Si/c1-37(2,3)43(32-22-14-11-15-23-32,33-24-16-12-17-25-33)41-30-20-10-6-5-7-18-26-34-35(42-34)29-28-31(38)21-13-8-9-19-27-36(39)40-4/h7-8,11-18,22-25,28-29,31,34-35,38H,5-6,9-10,19-21,26-27,30H2,1-4H3/b13-8+,18-7+,29-28+
InChIKeyWUVSXZVAKYNXMC-RBGSPJQDSA-N
XLogP7.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 57.04
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-en-1-ol
CID 90098390
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 5353666
(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 23639334
methyl (5Z,8S,9E)-10-[(4R,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-8-hydroxydeca-5,9-dienoate
CID 11015057
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
CID 67796464
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxyhept-6-enoate
CID 101065949
(E)-1,12-bis[[tert-butyl(diphenyl)silyl]oxy]dodec-4-en-6-one
CID 102464729
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
methyl (5S,6E,8Z)-5,11-bis[[tert-butyl(diphenyl)silyl]oxy]undeca-6,8-dienoate
CID 15462043
methyl (Z)-7-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopenten-1-yl]hept-5-enoate
CID 67796297
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078

Frequently Asked Questions

What is the IUPAC name of methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate?
The IUPAC name of methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate (CID 100982637) is methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate.
What is the SMILES notation for methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate?
The canonical SMILES for methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate is COC(=O)CCC/C=C/CC(O)/C=C/C1OC1C/C=C/CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate?
The InChIKey is WUVSXZVAKYNXMC-RBGSPJQDSA-N. The full InChI is InChI=1S/C37H52O5Si/c1-37(2,3)43(32-22-14-11-15-23-32,33-24-16-12-17-25-33)41-30-20-10-6-5-7-18-26-34-35(42-34)29-28-31(38)21-13-8-9-19-27-36(39)40-4/h7-8,11-18,22-25,28-29,31,34-35,38H,5-6,9-10,19-21,26-27,30H2,1-4H3/b13-8+,18-7+,29-28+.
What are the key properties of methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate?
methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate has a molecular weight of 604.90 g/mol, XLogP of 7.04, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate is sourced from PubChem (CID 100982637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).