2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid

C16H28O8 — CID 73043107

IUPAC2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
SMILESCC(=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyFOXBWGQSBSJEOT-UHFFFAOYSA-N
MW348.39 g/mol
LogP-0.36
Rot. Bonds9

About 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid

2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid (PubChem CID 73043107) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid.

Molecular Properties

Compound Name2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
PubChem CID73043107
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
SMILESCC(=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyFOXBWGQSBSJEOT-UHFFFAOYSA-N
XLogP-0.36
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,7-dimethyloct-6-enoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131751330
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 3,7-dimethyloct-6-enyl phosphate
CID 102193562
[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,6-dimethyloct-2-enoate
CID 162902641
(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 90664072
2-[6-[6-(3,7-dimethyloctoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175685871
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenyl] [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 146037030
[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 56940678
(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102478836
2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153348423
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
The IUPAC name of 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid (CID 73043107) is 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid.
What is the SMILES notation for 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
The canonical SMILES for 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid is CC(=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O)C(=O)O.
What is the InChIKey of 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
The InChIKey is FOXBWGQSBSJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22).
What are the key properties of 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid?
2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid has a molecular weight of 348.39 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid is sourced from PubChem (CID 73043107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).