3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid

C14H26O8 — CID 163002123

IUPAC3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
SMILESCCCCCC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H26O8/c1-2-3-4-5-8(6-10(16)17)21-14-13(20)12(19)11(18)9(7-15)22-14/h8-9,11-15,18-20H,2-7H2,1H3,(H,16,17)
InChIKeyPOHJGNOYLZHOEA-UHFFFAOYSA-N
MW322.35 g/mol
LogP-0.77
Rot. Bonds9

About 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid

3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid (PubChem CID 163002123) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
PubChem CID163002123
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
SMILESCCCCCC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H26O8/c1-2-3-4-5-8(6-10(16)17)21-14-13(20)12(19)11(18)9(7-15)22-14/h8-9,11-15,18-20H,2-7H2,1H3,(H,16,17)
InChIKeyPOHJGNOYLZHOEA-UHFFFAOYSA-N
XLogP-0.77
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
(3S,6R)-2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
CID 70889334
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R)-octan-3-yl]oxyoxane-3,4,5-triol
CID 99129955
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 45359315
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716600
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179

Frequently Asked Questions

What is the IUPAC name of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
The IUPAC name of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid (CID 163002123) is 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid.
What is the SMILES notation for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
The canonical SMILES for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid is CCCCCC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
The InChIKey is POHJGNOYLZHOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8/c1-2-3-4-5-8(6-10(16)17)21-14-13(20)12(19)11(18)9(7-15)22-14/h8-9,11-15,18-20H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid?
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid has a molecular weight of 322.35 g/mol, XLogP of -0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid is sourced from PubChem (CID 163002123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).