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

C16H30O8 — CID 171608190

IUPAC3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
SMILESCCCCCCCC(CC(=O)O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O8/c1-2-3-4-5-6-7-10(8-12(18)19)23-16-15(22)14(21)13(20)11(9-17)24-16/h10-11,13-17,20-22H,2-9H2,1H3,(H,18,19)/t10?,11-,13+,14+,15-,16?/m1/s1
InChIKeyHFTPLRNDWPXLHU-VVLIJDPYSA-N
MW350.41 g/mol
LogP0.01
Rot. Bonds11

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

3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (PubChem CID 171608190) has the molecular formula C16H30O8 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

Molecular Properties

Compound Name3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
PubChem CID171608190
Molecular FormulaC16H30O8
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Name3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
SMILESCCCCCCCC(CC(=O)O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O8/c1-2-3-4-5-6-7-10(8-12(18)19)23-16-15(22)14(21)13(20)11(9-17)24-16/h10-11,13-17,20-22H,2-9H2,1H3,(H,18,19)/t10?,11-,13+,14+,15-,16?/m1/s1
InChIKeyHFTPLRNDWPXLHU-VVLIJDPYSA-N
XLogP0.01
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.01
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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R)-octan-3-yl]oxyoxane-3,4,5-triol
CID 99129955
(3S,6R)-2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
CID 70889334
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975
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
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The IUPAC name of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (CID 171608190) is 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.
What is the SMILES notation for 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The canonical SMILES for 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is CCCCCCCC(CC(=O)O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The InChIKey is HFTPLRNDWPXLHU-VVLIJDPYSA-N. The full InChI is InChI=1S/C16H30O8/c1-2-3-4-5-6-7-10(8-12(18)19)23-16-15(22)14(21)13(20)11(9-17)24-16/h10-11,13-17,20-22H,2-9H2,1H3,(H,18,19)/t10?,11-,13+,14+,15-,16?/m1/s1.
What are the key properties of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid has a molecular weight of 350.41 g/mol, XLogP of 0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 171608190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).