dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate

C22H42O7Si — CID 87261833

IUPACdimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O7Si/c1-9-10-11-12-13-14-17(29-30(7,8)22(2,3)4)20(25)19(24)16(21(26)28-6)15-18(23)27-5/h15,17,19-20,24-25H,9-14H2,1-8H3/b16-15-/t17-,19+,20+/m0/s1
InChIKeyOYMAQCVESVXJMF-ZZQIEMEBSA-N
MW446.66 g/mol
LogP3.73
Rot. Bonds13

About dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate

dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate (PubChem CID 87261833) has the molecular formula C22H42O7Si and a molecular weight of 446.66 g/mol. Its IUPAC name is dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
PubChem CID87261833
Molecular FormulaC22H42O7Si
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC Namedimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O7Si/c1-9-10-11-12-13-14-17(29-30(7,8)22(2,3)4)20(25)19(24)16(21(26)28-6)15-18(23)27-5/h15,17,19-20,24-25H,9-14H2,1-8H3/b16-15-/t17-,19+,20+/m0/s1
InChIKeyOYMAQCVESVXJMF-ZZQIEMEBSA-N
XLogP3.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,4Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-iodotetradeca-2,4-dienoate
CID 135015261
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecanoate
CID 58160475
methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
CID 90114889
methyl 10-[tert-butyl(dimethyl)silyl]oxyheptadecanoate
CID 526836
methyl 12-[tert-butyl(dimethyl)silyl]oxynonadecanoate
CID 526837
trimethyl (Z,3R)-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
CID 67083311
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239
tert-butyl-dimethyl-tridecan-2-yloxysilane
CID 102272520
3-[tert-butyl(dimethyl)silyl]oxyoctadecan-2-one
CID 46237114
tert-butyl-[(6R,7S)-7-iodododecan-6-yl]oxy-dimethylsilane
CID 15315171
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
CID 11453494

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate (CID 87261833) is dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate is CCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
The InChIKey is OYMAQCVESVXJMF-ZZQIEMEBSA-N. The full InChI is InChI=1S/C22H42O7Si/c1-9-10-11-12-13-14-17(29-30(7,8)22(2,3)4)20(25)19(24)16(21(26)28-6)15-18(23)27-5/h15,17,19-20,24-25H,9-14H2,1-8H3/b16-15-/t17-,19+,20+/m0/s1.
What are the key properties of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate has a molecular weight of 446.66 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate is sourced from PubChem (CID 87261833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).