(4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one

C40H82O7Si5 — CID 11158663

IUPAC(4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](C[C@@H](/C=C1\C[C@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H82O7Si5/c1-37(2,3)49(16,17)42-30-35(47-52(22,23)40(10,11)12)29-34(46-51(20,21)39(7,8)9)28-33-27-32(43-36(41)44-33)26-31(24-25-48(13,14)15)45-50(18,19)38(4,5)6/h28,31-32,34-35H,26-27,29-30H2,1-23H3/b33-28+/t31-,32+,34-,35-/m1/s1
InChIKeyGUOVVWCAFHMVSH-KORYGPQZSA-N
MW815.52 g/mol
LogP12.65
Rot. Bonds14

About (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one

(4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one (PubChem CID 11158663) has the molecular formula C40H82O7Si5 and a molecular weight of 815.52 g/mol. Its IUPAC name is (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one
PubChem CID11158663
Molecular FormulaC40H82O7Si5
Molecular Weight815.52 g/mol
Exact Mass814.49
IUPAC Name(4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](C[C@@H](/C=C1\C[C@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H82O7Si5/c1-37(2,3)49(16,17)42-30-35(47-52(22,23)40(10,11)12)29-34(46-51(20,21)39(7,8)9)28-33-27-32(43-36(41)44-33)26-31(24-25-48(13,14)15)45-50(18,19)38(4,5)6/h28,31-32,34-35H,26-27,29-30H2,1-23H3/b33-28+/t31-,32+,34-,35-/m1/s1
InChIKeyGUOVVWCAFHMVSH-KORYGPQZSA-N
XLogP12.65
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.52
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one with MolForge

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Related Compounds

(4E,6S)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-[(2R,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentyl]-1,3-dioxan-4-yl]propylidene]-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-1,3-dioxan-2-one
CID 11332224
(6Z)-4-[2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one
CID 102379149

Frequently Asked Questions

What is the IUPAC name of (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one?
The IUPAC name of (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one (CID 11158663) is (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one.
What is the SMILES notation for (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one?
The canonical SMILES for (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one is CC(C)(C)[Si](C)(C)OC[C@@H](C[C@@H](/C=C1\C[C@H](C[C@@H](C#C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)O1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one?
The InChIKey is GUOVVWCAFHMVSH-KORYGPQZSA-N. The full InChI is InChI=1S/C40H82O7Si5/c1-37(2,3)49(16,17)42-30-35(47-52(22,23)40(10,11)12)29-34(46-51(20,21)39(7,8)9)28-33-27-32(43-36(41)44-33)26-31(24-25-48(13,14)15)45-50(18,19)38(4,5)6/h28,31-32,34-35H,26-27,29-30H2,1-23H3/b33-28+/t31-,32+,34-,35-/m1/s1.
What are the key properties of (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one?
(4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one has a molecular weight of 815.52 g/mol, XLogP of 12.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E)-4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-ynyl]-6-[(2S,4R)-2,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]pentylidene]-1,3-dioxan-2-one is sourced from PubChem (CID 11158663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).