(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid

C7H12O10S — CID 70678485

IUPAC(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C7H12O10S/c1-15-7-5(17-18(12,13)14)3(9)2(8)4(16-7)6(10)11/h2-5,7-9H,1H3,(H,10,11)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1
InChIKeyOBWAEUUFHKKIQN-QVVHOTIMSA-N
MW288.23 g/mol
LogP-2.65
Rot. Bonds4

About (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 70678485) has the molecular formula C7H12O10S and a molecular weight of 288.23 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID70678485
Molecular FormulaC7H12O10S
Molecular Weight288.23 g/mol
Exact Mass288.02
IUPAC Name(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C7H12O10S/c1-15-7-5(17-18(12,13)14)3(9)2(8)4(16-7)6(10)11/h2-5,7-9H,1H3,(H,10,11)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1
InChIKeyOBWAEUUFHKKIQN-QVVHOTIMSA-N
XLogP-2.65
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic 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

(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
CID 175717862
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 11071499
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
CID 131878561
CID 131878561
(2R,3S,4R,5S,6S)-6-[(2S,3R,4R,5R,6R)-4,6-dihydroxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 171124422
3,4-dihydroxy-6-(3-hydroxy-1-oxo-4-sulfooxybutan-2-yl)oxy-5-sulfooxyoxane-2-carboxylic acid
CID 118085870
(2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 11731382
(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
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 91860808
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 101042710

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid (CID 70678485) is (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is OBWAEUUFHKKIQN-QVVHOTIMSA-N. The full InChI is InChI=1S/C7H12O10S/c1-15-7-5(17-18(12,13)14)3(9)2(8)4(16-7)6(10)11/h2-5,7-9H,1H3,(H,10,11)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid?
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 288.23 g/mol, XLogP of -2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 70678485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).