(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C20H30O17 — CID 130196287

IUPAC(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](C=O)C(OC2OC(C(=O)O)C(OC3O[C@@H](C=O)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C20H30O17/c1-31-13-5(3-21)34-19(11(27)7(13)23)36-15-9(25)12(28)20(37-16(15)17(29)30)35-14-6(4-22)33-18(32-2)10(26)8(14)24/h3-16,18-20,23-28H,1-2H3,(H,29,30)/t5-,6-,7-,8?,9+,10-,11-,12+,13-,14?,15?,16?,18+,19?,20?/m0/s1
InChIKeyWTKBYXSMMLXXQL-IZOYMQOESA-N
MW542.44 g/mol
LogP-5.76
Rot. Bonds9

About (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 130196287) has the molecular formula C20H30O17 and a molecular weight of 542.44 g/mol. Its IUPAC name is (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID130196287
Molecular FormulaC20H30O17
Molecular Weight542.44 g/mol
Exact Mass542.15
IUPAC Name(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@@H](C=O)C(OC2OC(C(=O)O)C(OC3O[C@@H](C=O)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C(O)[C@@H]1O
InChIInChI=1S/C20H30O17/c1-31-13-5(3-21)34-19(11(27)7(13)23)36-15-9(25)12(28)20(37-16(15)17(29)30)35-14-6(4-22)33-18(32-2)10(26)8(14)24/h3-16,18-20,23-28H,1-2H3,(H,29,30)/t5-,6-,7-,8?,9+,10-,11-,12+,13-,14?,15?,16?,18+,19?,20?/m0/s1
InChIKeyWTKBYXSMMLXXQL-IZOYMQOESA-N
XLogP-5.76
TPSA257.43 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 5-5.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-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)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
CID 131878561
CID 131878561
(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,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid
CID 90452431

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 130196287) is (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CO[C@@H]1O[C@@H](C=O)C(OC2OC(C(=O)O)C(OC3O[C@@H](C=O)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)C(O)[C@@H]1O.
What is the InChIKey of (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is WTKBYXSMMLXXQL-IZOYMQOESA-N. The full InChI is InChI=1S/C20H30O17/c1-31-13-5(3-21)34-19(11(27)7(13)23)36-15-9(25)12(28)20(37-16(15)17(29)30)35-14-6(4-22)33-18(32-2)10(26)8(14)24/h3-16,18-20,23-28H,1-2H3,(H,29,30)/t5-,6-,7-,8?,9+,10-,11-,12+,13-,14?,15?,16?,18+,19?,20?/m0/s1.
What are the key properties of (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
(4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 542.44 g/mol, XLogP of -5.76, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-6-[(2R,4S,5S,6R)-2-formyl-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-3-[(3S,4S,5R,6R)-6-formyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 130196287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).