(Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid

C21H36O24S3 — CID 59941961

About (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid

(Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid (PubChem CID 59941961) has the molecular formula C21H36O24S3 and a molecular weight of 768.70 g/mol. Its IUPAC name is (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid
• PubChem CID: 59941961
• Molecular Formula: C21H36O24S3
• Molecular Weight: 768.70 g/mol
• Exact Mass: 768.08
• IUPAC Name: (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid
• SMILES: CC1O[C@@H](COCC2C(CO[C@H](CO)O/C(=C\CO)C(=O)O)C(O)OC(COS(=O)(=O)O)[C@@H]2O)C(OS(=O)(=O)O)C(O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C21H36O24S3/c1-9-18(44-47(32,33)34)17(25)19(45-48(35,36)37)14(41-9)7-38-5-10-11(6-39-15(4-23)42-12(2-3-22)20(26)27)21(28)43-13(16(10)24)8-40-46(29,30)31/h2,9-11,13-19,21-25,28H,3-8H2,1H3,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/b12-2-/t9?,10?,11?,13?,14-,15-,16+,17?,18-,19?,21?/m0/s1
• InChIKey: WEYMHSJQFWYDHJ-OHOSXNGDSA-N
• XLogP: -5.03
• TPSA: 375.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.70
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid?

The IUPAC name of (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid (CID 59941961) is (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid.

What is the SMILES notation for (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid?

The canonical SMILES for (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid is CC1O[C@@H](COCC2C(CO[C@H](CO)O/C(=C\CO)C(=O)O)C(O)OC(COS(=O)(=O)O)[C@@H]2O)C(OS(=O)(=O)O)C(O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid?

The InChIKey is WEYMHSJQFWYDHJ-OHOSXNGDSA-N. The full InChI is InChI=1S/C21H36O24S3/c1-9-18(44-47(32,33)34)17(25)19(45-48(35,36)37)14(41-9)7-38-5-10-11(6-39-15(4-23)42-12(2-3-22)20(26)27)21(28)43-13(16(10)24)8-40-46(29,30)31/h2,9-11,13-19,21-25,28H,3-8H2,1H3,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/b12-2-/t9?,10?,11?,13?,14-,15-,16+,17?,18-,19?,21?/m0/s1.

What are the key properties of (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid?

(Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid has a molecular weight of 768.70 g/mol, XLogP of -5.03, 19 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(1S)-1-[[(5R)-2,5-dihydroxy-4-[[(2S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-2-hydroxyethoxy]-4-hydroxybut-2-enoic acid is sourced from PubChem (CID 59941961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).