(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid

C13H22O11 — CID 162917686

IUPAC(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C13H22O11/c1-3-8(16)13(2,21)9(17)12(22-3)24-6-4(14)5(15)11(20)23-7(6)10(18)19/h3-9,11-12,14-17,20-21H,1-2H3,(H,18,19)/t3-,4+,5+,6-,7-,8-,9-,11+,12-,13+/m0/s1
InChIKeyOXOBFAFRCBEQTM-OZZDBJGTSA-N
MW354.31 g/mol
LogP-3.89
Rot. Bonds3

About (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162917686) has the molecular formula C13H22O11 and a molecular weight of 354.31 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID162917686
Molecular FormulaC13H22O11
Molecular Weight354.31 g/mol
Exact Mass354.12
IUPAC Name(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@](C)(O)[C@H]1O
InChIInChI=1S/C13H22O11/c1-3-8(16)13(2,21)9(17)12(22-3)24-6-4(14)5(15)11(20)23-7(6)10(18)19/h3-9,11-12,14-17,20-21H,1-2H3,(H,18,19)/t3-,4+,5+,6-,7-,8-,9-,11+,12-,13+/m0/s1
InChIKeyOXOBFAFRCBEQTM-OZZDBJGTSA-N
XLogP-3.89
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 5-3.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Lactobionic Acid
CID 7314
Ethyl beta-D-glucuronide
CID 18392195
Kaltostat
CID 6850754
Calcium Lactobionate
CID 11954336
D-maltobiono-1,5-lactone
CID 657034
Valproic acid glucuronide
CID 88111
GlyTouCan:G81858VJ
CID 4472903
Calcium lactobionate anhydrous
CID 11170166
beta-D-Glucopyranuronic acid, 1-(3-methylbutanoate)
CID 137383
Lactobionate
CID 40479693
octanoyl-beta-D-glucuronide
CID 127448
Digalacturonate
CID 439694

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 162917686) is (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@](C)(O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is OXOBFAFRCBEQTM-OZZDBJGTSA-N. The full InChI is InChI=1S/C13H22O11/c1-3-8(16)13(2,21)9(17)12(22-3)24-6-4(14)5(15)11(20)23-7(6)10(18)19/h3-9,11-12,14-17,20-21H,1-2H3,(H,18,19)/t3-,4+,5+,6-,7-,8-,9-,11+,12-,13+/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of -3.89, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162917686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).