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

C11H20O8 — CID 171608180

IUPAC3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O8/c1-2-5(3-7(13)14)18-11-10(17)9(16)8(15)6(4-12)19-11/h5-6,8-12,15-17H,2-4H2,1H3,(H,13,14)/t5?,6-,8+,9+,10-,11?/m1/s1
InChIKeyYWHGBEGSHFQBPJ-LDHUWMJRSA-N
MW280.27 g/mol
LogP-1.94
Rot. Bonds6

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

3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid (PubChem CID 171608180) has the molecular formula C11H20O8 and a molecular weight of 280.27 g/mol. Its IUPAC name is 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
PubChem CID171608180
Molecular FormulaC11H20O8
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O8/c1-2-5(3-7(13)14)18-11-10(17)9(16)8(15)6(4-12)19-11/h5-6,8-12,15-17H,2-4H2,1H3,(H,13,14)/t5?,6-,8+,9+,10-,11?/m1/s1
InChIKeyYWHGBEGSHFQBPJ-LDHUWMJRSA-N
XLogP-1.94
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid with MolForge

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Related Compounds

3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 175336148
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618
(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The IUPAC name of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid (CID 171608180) is 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The canonical SMILES for 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid is CCC(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]oxypentanoic acid?
The InChIKey is YWHGBEGSHFQBPJ-LDHUWMJRSA-N. The full InChI is InChI=1S/C11H20O8/c1-2-5(3-7(13)14)18-11-10(17)9(16)8(15)6(4-12)19-11/h5-6,8-12,15-17H,2-4H2,1H3,(H,13,14)/t5?,6-,8+,9+,10-,11?/m1/s1.
What are the key properties of 3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid has a molecular weight of 280.27 g/mol, XLogP of -1.94, 6 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]oxypentanoic acid is sourced from PubChem (CID 171608180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).