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

C14H26O6 — CID 144528453

IUPAC8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
SMILESCC1OC(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?/m1/s1
InChIKeyDJYKCDSAKUJQRP-BEVNXUHPSA-N
MW290.36 g/mol
LogP1.28
Rot. Bonds9

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

8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid (PubChem CID 144528453) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
PubChem CID144528453
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid
SMILESCC1OC(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?/m1/s1
InChIKeyDJYKCDSAKUJQRP-BEVNXUHPSA-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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Related Compounds

19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
9-[(3S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 144528411
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
CID 163087442
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
(8R)-8-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoic acid
CID 90448377
(10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoic acid
CID 71514784
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
6-(3,4-dimethylcyclohexyl)oxyhexanoic acid
CID 64747074
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 122544007
(7R)-7-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctan-2-one
CID 144528479

Frequently Asked Questions

What is the IUPAC name of 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
The IUPAC name of 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid (CID 144528453) is 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid.
What is the SMILES notation for 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
The canonical SMILES for 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid is CC1OC(OCCCCCCCC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
The InChIKey is DJYKCDSAKUJQRP-BEVNXUHPSA-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?/m1/s1.
What are the key properties of 8-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid?
8-[(3S,5R)-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-[(3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctanoic acid is sourced from PubChem (CID 144528453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).