(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid

C8H14O10S — CID 88564904

IUPAC(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@@H](O)C1OS(=O)(=O)O
InChIInChI=1S/C8H14O10S/c1-15-4-3(9)5(18-19(12,13)14)8(16-2)17-6(4)7(10)11/h3-6,8-9H,1-2H3,(H,10,11)(H,12,13,14)/t3-,4+,5?,6?,8-/m1/s1
InChIKeyULTNIHLYTLHSCN-PMRVWCFOSA-N
MW302.26 g/mol
LogP-1.99
Rot. Bonds5

About (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid

(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 88564904) has the molecular formula C8H14O10S and a molecular weight of 302.26 g/mol. Its IUPAC name is (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID88564904
Molecular FormulaC8H14O10S
Molecular Weight302.26 g/mol
Exact Mass302.03
IUPAC Name(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@@H](O)C1OS(=O)(=O)O
InChIInChI=1S/C8H14O10S/c1-15-4-3(9)5(18-19(12,13)14)8(16-2)17-6(4)7(10)11/h3-6,8-9H,1-2H3,(H,10,11)(H,12,13,14)/t3-,4+,5?,6?,8-/m1/s1
InChIKeyULTNIHLYTLHSCN-PMRVWCFOSA-N
XLogP-1.99
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
CID 175717862
disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
CID 102278158
(2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 100942139
(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
CID 153301820
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 157175711
CID 131878561
CID 131878561
(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
CID 71751490
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 154627441
(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-ethoxy-4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 71476522

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid (CID 88564904) is (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@@H]1OC(C(=O)O)[C@@H](OC)[C@@H](O)C1OS(=O)(=O)O.
What is the InChIKey of (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is ULTNIHLYTLHSCN-PMRVWCFOSA-N. The full InChI is InChI=1S/C8H14O10S/c1-15-4-3(9)5(18-19(12,13)14)8(16-2)17-6(4)7(10)11/h3-6,8-9H,1-2H3,(H,10,11)(H,12,13,14)/t3-,4+,5?,6?,8-/m1/s1.
What are the key properties of (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid?
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 302.26 g/mol, XLogP of -1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 88564904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).