methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate

C42H78O7Si3 — CID 101438914

IUPACmethyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate
SMILESCOC(=O)/C=C/CCC(CCC(CCC(CCC(OC(C)=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H78O7Si3/c1-33(43)46-38(34-23-19-18-20-24-34)32-31-37(49-52(16,17)42(8,9)10)30-29-36(48-51(14,15)41(5,6)7)28-27-35(25-21-22-26-39(44)45-11)47-50(12,13)40(2,3)4/h18-20,22-24,26,35-38H,21,25,27-32H2,1-17H3/b26-22+
InChIKeyDAKGGGTZULTHFP-XTCLZLMSSA-N
MW779.34 g/mol
LogP12.31
Rot. Bonds21

About methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate

methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate (PubChem CID 101438914) has the molecular formula C42H78O7Si3 and a molecular weight of 779.34 g/mol. Its IUPAC name is methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate
PubChem CID101438914
Molecular FormulaC42H78O7Si3
Molecular Weight779.34 g/mol
Exact Mass778.51
IUPAC Namemethyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate
SMILESCOC(=O)/C=C/CCC(CCC(CCC(CCC(OC(C)=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H78O7Si3/c1-33(43)46-38(34-23-19-18-20-24-34)32-31-37(49-52(16,17)42(8,9)10)30-29-36(48-51(14,15)41(5,6)7)28-27-35(25-21-22-26-39(44)45-11)47-50(12,13)40(2,3)4/h18-20,22-24,26,35-38H,21,25,27-32H2,1-17H3/b26-22+
InChIKeyDAKGGGTZULTHFP-XTCLZLMSSA-N
XLogP12.31
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.34
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Fumaric acid, alpha-butylbenzyl ester
CID 6435565
Goniodiol diacetate
CID 11012583
benzyl 2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]acetate
CID 12192989
benzyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 14923838
benzyl (E)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44420182
benzyl (Z)-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enoate
CID 44420192
benzyl 2-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]acetate
CID 44438932
benzyl (E)-3-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]prop-2-enoate
CID 44438941
[(1R,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate
CID 163010978
(S,E)-Methyl 4-(benzyloxy)pent-2-enoate
CID 5702520
methyl (E)-4-(2-fluorophenyl)-4-triethylsilyloxybut-2-enoate
CID 71484202
(1-Phenyl-5-trimethylsilylpent-3-enyl) 2,2,2-trifluoroacetate
CID 91306557

Frequently Asked Questions

What is the IUPAC name of methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate?
The IUPAC name of methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate (CID 101438914) is methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate.
What is the SMILES notation for methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate?
The canonical SMILES for methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate is COC(=O)/C=C/CCC(CCC(CCC(CCC(OC(C)=O)c1ccccc1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate?
The InChIKey is DAKGGGTZULTHFP-XTCLZLMSSA-N. The full InChI is InChI=1S/C42H78O7Si3/c1-33(43)46-38(34-23-19-18-20-24-34)32-31-37(49-52(16,17)42(8,9)10)30-29-36(48-51(14,15)41(5,6)7)28-27-35(25-21-22-26-39(44)45-11)47-50(12,13)40(2,3)4/h18-20,22-24,26,35-38H,21,25,27-32H2,1-17H3/b26-22+.
What are the key properties of methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate?
methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate has a molecular weight of 779.34 g/mol, XLogP of 12.31, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-15-acetyloxy-6,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-15-phenylpentadec-2-enoate is sourced from PubChem (CID 101438914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).