tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate

C18H32O8 — CID 166508439

IUPACtert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O8/c1-17(2,3)25-12(20)8-6-7-9-18(4,5)26-16-15(23)14(22)13(21)11(10-19)24-16/h6,8,11,13-16,19,21-23H,7,9-10H2,1-5H3/b8-6+/t11-,13-,14+,15-,16?/m1/s1
InChIKeyWHOCSPMVGCWLJU-BYNGHNEWSA-N
MW376.45 g/mol
LogP0.26
Rot. Bonds7

About tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate

tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate (PubChem CID 166508439) has the molecular formula C18H32O8 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
PubChem CID166508439
Molecular FormulaC18H32O8
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Nametert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O8/c1-17(2,3)25-12(20)8-6-7-9-18(4,5)26-16-15(23)14(22)13(21)11(10-19)24-16/h6,8,11,13-16,19,21-23H,7,9-10H2,1-5H3/b8-6+/t11-,13-,14+,15-,16?/m1/s1
InChIKeyWHOCSPMVGCWLJU-BYNGHNEWSA-N
XLogP0.26
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
CID 166508437
2-[2,4-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-2-fluoropropanedioic acid
CID 123474915
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(2-sulfanylpropan-2-yloxy)oxane-3,4,5-triol
CID 87182324
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-yloxy)oxane-3,4,5-triol
CID 162988832
tert-butyl N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 10860275
2-(hydroxymethyl)-6-[4-(4-hydroxyphenyl)-2-methylbutan-2-yl]oxyoxane-3,4,5-triol
CID 162952479
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
[4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxane-3,4,5-triol;methane
CID 157095962
(1R,2S,3S,4R,5R)-5-[2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexane-1,2,3,4-tetrol
CID 134581573
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
The IUPAC name of tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate (CID 166508439) is tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate is CC(C)(C)OC(=O)/C=C/CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
The InChIKey is WHOCSPMVGCWLJU-BYNGHNEWSA-N. The full InChI is InChI=1S/C18H32O8/c1-17(2,3)25-12(20)8-6-7-9-18(4,5)26-16-15(23)14(22)13(21)11(10-19)24-16/h6,8,11,13-16,19,21-23H,7,9-10H2,1-5H3/b8-6+/t11-,13-,14+,15-,16?/m1/s1.
What are the key properties of tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate has a molecular weight of 376.45 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 166508439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).