[(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide

C35H43IO10Si — CID 161076510

IUPAC[(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide
SMILESC.CC(C)(C)[Si](C)(C)O[C@@]12C=C[C@@H](OC(=O)c3ccccc3)[C@@H](C1)OC2=O.I.O=C(O[C@@H]1C=C[C@]2(O)C[C@H]1OC2=O)c1ccccc1
InChIInChI=1S/C20H26O5Si.C14H12O5.CH4.HI/c1-19(2,3)26(4,5)25-20-12-11-15(16(13-20)24-18(20)22)23-17(21)14-9-7-6-8-10-14;15-12(9-4-2-1-3-5-9)18-10-6-7-14(17)8-11(10)19-13(14)16;;/h6-12,15-16H,13H2,1-5H3;1-7,10-11,17H,8H2;1H4;1H/t15-,16-,20+;10-,11-,14+;;/m11../s1
InChIKeyHRUZAPQOYNSZQD-VSPPKGBWSA-N
MW778.71 g/mol
LogP5.94
Rot. Bonds6

About [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide

[(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide (PubChem CID 161076510) has the molecular formula C35H43IO10Si and a molecular weight of 778.71 g/mol. Its IUPAC name is [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide.

Molecular Properties

Compound Name[(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide
PubChem CID161076510
Molecular FormulaC35H43IO10Si
Molecular Weight778.71 g/mol
Exact Mass778.17
IUPAC Name[(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide
SMILESC.CC(C)(C)[Si](C)(C)O[C@@]12C=C[C@@H](OC(=O)c3ccccc3)[C@@H](C1)OC2=O.I.O=C(O[C@@H]1C=C[C@]2(O)C[C@H]1OC2=O)c1ccccc1
InChIInChI=1S/C20H26O5Si.C14H12O5.CH4.HI/c1-19(2,3)26(4,5)25-20-12-11-15(16(13-20)24-18(20)22)23-17(21)14-9-7-6-8-10-14;15-12(9-4-2-1-3-5-9)18-10-6-7-14(17)8-11(10)19-13(14)16;;/h6-12,15-16H,13H2,1-5H3;1-7,10-11,17H,8H2;1H4;1H/t15-,16-,20+;10-,11-,14+;;/m11../s1
InChIKeyHRUZAPQOYNSZQD-VSPPKGBWSA-N
XLogP5.94
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one;(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-oxabicyclo[3.2.1]oct-2-en-7-one;molecular iodine;tungsten;triiodide
CID 158578805
[(1R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-4-methoxycarbonyl-6-(phenylmethoxymethoxy)cyclohex-2-en-1-yl] benzoate
CID 10007095
[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 70020507
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,3S,4R,5R)-3-(2,3-dihydroxypropyl)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 11035068
[(4aR,6S,7R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 101266961
methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
CID 70948251
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide?
The IUPAC name of [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide (CID 161076510) is [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide.
What is the SMILES notation for [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide?
The canonical SMILES for [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide is C.CC(C)(C)[Si](C)(C)O[C@@]12C=C[C@@H](OC(=O)c3ccccc3)[C@@H](C1)OC2=O.I.O=C(O[C@@H]1C=C[C@]2(O)C[C@H]1OC2=O)c1ccccc1.
What is the InChIKey of [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide?
The InChIKey is HRUZAPQOYNSZQD-VSPPKGBWSA-N. The full InChI is InChI=1S/C20H26O5Si.C14H12O5.CH4.HI/c1-19(2,3)26(4,5)25-20-12-11-15(16(13-20)24-18(20)22)23-17(21)14-9-7-6-8-10-14;15-12(9-4-2-1-3-5-9)18-10-6-7-14(17)8-11(10)19-13(14)16;;/h6-12,15-16H,13H2,1-5H3;1-7,10-11,17H,8H2;1H4;1H/t15-,16-,20+;10-,11-,14+;;/m11../s1.
What are the key properties of [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide?
[(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide has a molecular weight of 778.71 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;[(1R,4R,5R)-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-4-yl] benzoate;methane;hydroiodide is sourced from PubChem (CID 161076510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).