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

C13H24O9 — CID 175336148

IUPAC4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILESCC(C)OCC(CC(=O)O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O9/c1-6(2)20-5-7(3-9(15)16)21-13-12(19)11(18)10(17)8(4-14)22-13/h6-8,10-14,17-19H,3-5H2,1-2H3,(H,15,16)/t7?,8-,10-,11+,12-,13?/m1/s1
InChIKeyXGRYBUGHQZNTQG-CHPNHDTHSA-N
MW324.33 g/mol
LogP-1.93
Rot. Bonds8

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

4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid (PubChem CID 175336148) has the molecular formula C13H24O9 and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
PubChem CID175336148
Molecular FormulaC13H24O9
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Name4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILESCC(C)OCC(CC(=O)O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O9/c1-6(2)20-5-7(3-9(15)16)21-13-12(19)11(18)10(17)8(4-14)22-13/h6-8,10-14,17-19H,3-5H2,1-2H3,(H,15,16)/t7?,8-,10-,11+,12-,13?/m1/s1
InChIKeyXGRYBUGHQZNTQG-CHPNHDTHSA-N
XLogP-1.93
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(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
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The IUPAC name of 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid (CID 175336148) is 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The canonical SMILES for 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid is CC(C)OCC(CC(=O)O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
The InChIKey is XGRYBUGHQZNTQG-CHPNHDTHSA-N. The full InChI is InChI=1S/C13H24O9/c1-6(2)20-5-7(3-9(15)16)21-13-12(19)11(18)10(17)8(4-14)22-13/h6-8,10-14,17-19H,3-5H2,1-2H3,(H,15,16)/t7?,8-,10-,11+,12-,13?/m1/s1.
What are the key properties of 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid?
4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid has a molecular weight of 324.33 g/mol, XLogP of -1.93, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 175336148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).