3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid

C11H20O9 — CID 101030818

IUPAC3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid
SMILESCO[C@@H]1O[C@H](CC(C(=O)O)C(O)CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O9/c1-19-11-9(16)8(15)7(14)6(20-11)2-4(10(17)18)5(13)3-12/h4-9,11-16H,2-3H2,1H3,(H,17,18)/t4?,5?,6-,7-,8+,9-,11-/m1/s1
InChIKeyGOAVWVMORCENBP-QQPBOXDXSA-N
MW296.27 g/mol
LogP-3.12
Rot. Bonds6

About 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid

3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid (PubChem CID 101030818) has the molecular formula C11H20O9 and a molecular weight of 296.27 g/mol. Its IUPAC name is 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid
PubChem CID101030818
Molecular FormulaC11H20O9
Molecular Weight296.27 g/mol
Exact Mass296.11
IUPAC Name3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid
SMILESCO[C@@H]1O[C@H](CC(C(=O)O)C(O)CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O9/c1-19-11-9(16)8(15)7(14)6(20-11)2-4(10(17)18)5(13)3-12/h4-9,11-16H,2-3H2,1H3,(H,17,18)/t4?,5?,6-,7-,8+,9-,11-/m1/s1
InChIKeyGOAVWVMORCENBP-QQPBOXDXSA-N
XLogP-3.12
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.27
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
bis(2,2,2-trifluoroethyl) 2-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]propanedioate
CID 88936700
3-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)propanoic acid
CID 74085670
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid (CID 101030818) is 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid is CO[C@@H]1O[C@H](CC(C(=O)O)C(O)CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid?
The InChIKey is GOAVWVMORCENBP-QQPBOXDXSA-N. The full InChI is InChI=1S/C11H20O9/c1-19-11-9(16)8(15)7(14)6(20-11)2-4(10(17)18)5(13)3-12/h4-9,11-16H,2-3H2,1H3,(H,17,18)/t4?,5?,6-,7-,8+,9-,11-/m1/s1.
What are the key properties of 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid?
3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid has a molecular weight of 296.27 g/mol, XLogP of -3.12, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]butanoic acid is sourced from PubChem (CID 101030818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).