8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid

C14H26O6 — CID 86289774

IUPAC8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1
InChIKeyDJYKCDSAKUJQRP-FMCLSXCISA-N
MW290.36 g/mol
LogP1.28
Rot. Bonds9

About 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid

8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid (PubChem CID 86289774) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
PubChem CID86289774
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
SMILESC[C@@H]1O[C@@H](OCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
InChIInChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1
InChIKeyDJYKCDSAKUJQRP-FMCLSXCISA-N
XLogP1.28
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
The IUPAC name of 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid (CID 86289774) is 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid.
What is the SMILES notation for 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
The canonical SMILES for 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid is C[C@@H]1O[C@@H](OCCCCCCCC(=O)O)[C@H](O)C[C@H]1O.
What is the InChIKey of 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
The InChIKey is DJYKCDSAKUJQRP-FMCLSXCISA-N. The full InChI is InChI=1S/C14H26O6/c1-10-11(15)9-12(16)14(20-10)19-8-6-4-2-3-5-7-13(17)18/h10-12,14-16H,2-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m0/s1.
What are the key properties of 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid is sourced from PubChem (CID 86289774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).