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

C14H24O10 — CID 100954146

IUPAC(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
SMILESC[C@H](CC(=O)O)OC(=O)C[C@@H](C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O10/c1-6(3-9(16)17)22-10(18)4-7(2)23-14-13(21)12(20)11(19)8(5-15)24-14/h6-8,11-15,19-21H,3-5H2,1-2H3,(H,16,17)/t6-,7-,8-,11-,12+,13-,14?/m1/s1
InChIKeyODKJDKGRBANTEM-AADOOKLKSA-N
MW352.34 g/mol
LogP-2.01
Rot. Bonds8

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

(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid (PubChem CID 100954146) has the molecular formula C14H24O10 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
PubChem CID100954146
Molecular FormulaC14H24O10
Molecular Weight352.34 g/mol
Exact Mass352.14
IUPAC Name(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
SMILESC[C@H](CC(=O)O)OC(=O)C[C@@H](C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O10/c1-6(3-9(16)17)22-10(18)4-7(2)23-14-13(21)12(20)11(19)8(5-15)24-14/h6-8,11-15,19-21H,3-5H2,1-2H3,(H,16,17)/t6-,7-,8-,11-,12+,13-,14?/m1/s1
InChIKeyODKJDKGRBANTEM-AADOOKLKSA-N
XLogP-2.01
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(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
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
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]oxypentanoic acid
CID 171608180
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutanoic acid
CID 58546574
4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 175336148
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid?
The IUPAC name of (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid (CID 100954146) is (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid?
The canonical SMILES for (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid is C[C@H](CC(=O)O)OC(=O)C[C@@H](C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid?
The InChIKey is ODKJDKGRBANTEM-AADOOKLKSA-N. The full InChI is InChI=1S/C14H24O10/c1-6(3-9(16)17)22-10(18)4-7(2)23-14-13(21)12(20)11(19)8(5-15)24-14/h6-8,11-15,19-21H,3-5H2,1-2H3,(H,16,17)/t6-,7-,8-,11-,12+,13-,14?/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid?
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid has a molecular weight of 352.34 g/mol, XLogP of -2.01, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid is sourced from PubChem (CID 100954146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).