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

C11H20O7 — CID 90162016

IUPAC3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C11H20O7/c1-3-6(4-7(12)13)18-11-10(16)9(15)8(14)5(2)17-11/h5-6,8-11,14-16H,3-4H2,1-2H3,(H,12,13)/t5?,6?,8-,9-,10?,11-/m0/s1
InChIKeyZIRJEKHLBMYJGY-MMUVCKBWSA-N
MW264.27 g/mol
LogP-0.92
Rot. Bonds5

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

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid (PubChem CID 90162016) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
PubChem CID90162016
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C11H20O7/c1-3-6(4-7(12)13)18-11-10(16)9(15)8(14)5(2)17-11/h5-6,8-11,14-16H,3-4H2,1-2H3,(H,12,13)/t5?,6?,8-,9-,10?,11-/m0/s1
InChIKeyZIRJEKHLBMYJGY-MMUVCKBWSA-N
XLogP-0.92
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
CID 70641638
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 58546574
(2S,4S,5R)-2-(1-aminobutan-2-yloxy)-6-methyloxane-3,4,5-triol
CID 157382207
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
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-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid?
The IUPAC name of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid (CID 90162016) is 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid?
The canonical SMILES for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid is CCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid?
The InChIKey is ZIRJEKHLBMYJGY-MMUVCKBWSA-N. The full InChI is InChI=1S/C11H20O7/c1-3-6(4-7(12)13)18-11-10(16)9(15)8(14)5(2)17-11/h5-6,8-11,14-16H,3-4H2,1-2H3,(H,12,13)/t5?,6?,8-,9-,10?,11-/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid?
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid has a molecular weight of 264.27 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 90162016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).