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

C17H30O8 — CID 166508437

IUPACtert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
SMILESCC(CC/C=C/C(=O)OC(C)(C)C)O[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C17H30O8/c1-10(7-5-6-8-12(19)25-17(2,3)4)23-16-15(22)14(21)13(20)11(9-18)24-16/h6,8,10-11,13-16,18,20-22H,5,7,9H2,1-4H3/b8-6+/t10?,11?,13-,14-,15?,16-/m1/s1
InChIKeyAVJHFROWMKFXNH-GVHXKXEVSA-N
MW362.42 g/mol
LogP-0.13
Rot. Bonds7

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

tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate (PubChem CID 166508437) has the molecular formula C17H30O8 and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
PubChem CID166508437
Molecular FormulaC17H30O8
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Nametert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
SMILESCC(CC/C=C/C(=O)OC(C)(C)C)O[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C17H30O8/c1-10(7-5-6-8-12(19)25-17(2,3)4)23-16-15(22)14(21)13(20)11(9-18)24-16/h6,8,10-11,13-16,18,20-22H,5,7,9H2,1-4H3/b8-6+/t10?,11?,13-,14-,15?,16-/m1/s1
InChIKeyAVJHFROWMKFXNH-GVHXKXEVSA-N
XLogP-0.13
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (E)-6-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate
CID 166508439
tert-butyl (Z,6R)-6-[(3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155725513
tert-butyl (E,6R)-6-(3-hydroxy-5,6-dimethyloxan-2-yl)oxyhept-2-enoate
CID 167631360
tert-butyl (E,6R)-6-[[(6R)-4-hydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxy]hept-2-enoate
CID 167276702
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
The IUPAC name of tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate (CID 166508437) is tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate.
What is the SMILES notation for tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
The canonical SMILES for tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate is CC(CC/C=C/C(=O)OC(C)(C)C)O[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
The InChIKey is AVJHFROWMKFXNH-GVHXKXEVSA-N. The full InChI is InChI=1S/C17H30O8/c1-10(7-5-6-8-12(19)25-17(2,3)4)23-16-15(22)14(21)13(20)11(9-18)24-16/h6,8,10-11,13-16,18,20-22H,5,7,9H2,1-4H3/b8-6+/t10?,11?,13-,14-,15?,16-/m1/s1.
What are the key properties of tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate?
tert-butyl (E)-6-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate has a molecular weight of 362.42 g/mol, XLogP of -0.13, 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-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoate is sourced from PubChem (CID 166508437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).