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

C18H34O7Si — CID 58409705

IUPACdimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
SMILESCCC[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/C18H34O7Si/c1-9-10-13(25-26(7,8)18(2,3)4)16(21)15(20)12(17(22)24-6)11-14(19)23-5/h11,13,15-16,20-21H,9-10H2,1-8H3/b12-11-/t13-,15+,16+/m0/s1
InChIKeyASNRJZLRXRAVNX-MFOQGPOPSA-N
MW390.55 g/mol
LogP2.17
Rot. Bonds9

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

dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate (PubChem CID 58409705) has the molecular formula C18H34O7Si and a molecular weight of 390.55 g/mol. Its IUPAC name is dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
PubChem CID58409705
Molecular FormulaC18H34O7Si
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Namedimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
SMILESCCC[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/C18H34O7Si/c1-9-10-13(25-26(7,8)18(2,3)4)16(21)15(20)12(17(22)24-6)11-14(19)23-5/h11,13,15-16,20-21H,9-10H2,1-8H3/b12-11-/t13-,15+,16+/m0/s1
InChIKeyASNRJZLRXRAVNX-MFOQGPOPSA-N
XLogP2.17
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate (CID 58409705) is dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate is CCC[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-dihydroxyhexyl]but-2-enedioate?
The InChIKey is ASNRJZLRXRAVNX-MFOQGPOPSA-N. The full InChI is InChI=1S/C18H34O7Si/c1-9-10-13(25-26(7,8)18(2,3)4)16(21)15(20)12(17(22)24-6)11-14(19)23-5/h11,13,15-16,20-21H,9-10H2,1-8H3/b12-11-/t13-,15+,16+/m0/s1.
What are the key properties of dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
dimethyl (Z)-2-[(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate has a molecular weight of 390.55 g/mol, XLogP of 2.17, 9 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-dihydroxyhexyl]but-2-enedioate is sourced from PubChem (CID 58409705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).