(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid

C12H20O11 — CID 101357666

IUPAC(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C12H20O11/c1-20-10-7(5(15)4(14)6(22-10)9(17)18)23-11-8(16)12(19,2-13)3-21-11/h4-8,10-11,13-16,19H,2-3H2,1H3,(H,17,18)/t4-,5+,6+,7-,8+,10+,11+,12-/m1/s1
InChIKeyRFJKLWXJIOEKNG-HOTIOOQESA-N
MW340.28 g/mol
LogP-4.01
Rot. Bonds5

About (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid (PubChem CID 101357666) has the molecular formula C12H20O11 and a molecular weight of 340.28 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
PubChem CID101357666
Molecular FormulaC12H20O11
Molecular Weight340.28 g/mol
Exact Mass340.10
IUPAC Name(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
InChIInChI=1S/C12H20O11/c1-20-10-7(5(15)4(14)6(22-10)9(17)18)23-11-8(16)12(19,2-13)3-21-11/h4-8,10-11,13-16,19H,2-3H2,1H3,(H,17,18)/t4-,5+,6+,7-,8+,10+,11+,12-/m1/s1
InChIKeyRFJKLWXJIOEKNG-HOTIOOQESA-N
XLogP-4.01
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 5-4.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[2-carboxy-6-[2-carboxy-6-[2-carboxy-6-[2-carboxy-6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxyoxan-3-yl]oxy-5-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxan-3-yl]oxy-5-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 25182488
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(2S,4S)-4-[(2S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-methyloxane-3,5-diol
CID 169040223
(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 169040218
CID 131878561
CID 131878561
methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
CID 163012132
(2R,3S,4S,5R,6S)-5-[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
CID 177436585
1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]ethanone
CID 46930233

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid (CID 101357666) is (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid?
The InChIKey is RFJKLWXJIOEKNG-HOTIOOQESA-N. The full InChI is InChI=1S/C12H20O11/c1-20-10-7(5(15)4(14)6(22-10)9(17)18)23-11-8(16)12(19,2-13)3-21-11/h4-8,10-11,13-16,19H,2-3H2,1H3,(H,17,18)/t4-,5+,6+,7-,8+,10+,11+,12-/m1/s1.
What are the key properties of (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid has a molecular weight of 340.28 g/mol, XLogP of -4.01, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 101357666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).