(2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

C17H28O9S-2 — CID 155627654

IUPAC(2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])[C@H](CCCCCCCCCCCO)O1
InChIInChI=1S/C17H30O9S/c18-11-9-7-5-3-1-2-4-6-8-10-14-16(26-27(22,23)24)13(19)12-15(25-14)17(20)21/h12-14,16,18-19H,1-11H2,(H,20,21)(H,22,23,24)/p-2/t13-,14+,16?/m1/s1
InChIKeyGYJUDEJPRFGJMB-CNYCQXTOSA-L
MW408.47 g/mol
LogP0.12
Rot. Bonds14

About (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

(2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 155627654) has the molecular formula C17H28O9S-2 and a molecular weight of 408.47 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID155627654
Molecular FormulaC17H28O9S-2
Molecular Weight408.47 g/mol
Exact Mass408.15
IUPAC Name(2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESO=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])[C@H](CCCCCCCCCCCO)O1
InChIInChI=1S/C17H30O9S/c18-11-9-7-5-3-1-2-4-6-8-10-14-16(26-27(22,23)24)13(19)12-15(25-14)17(20)21/h12-14,16,18-19H,1-11H2,(H,20,21)(H,22,23,24)/p-2/t13-,14+,16?/m1/s1
InChIKeyGYJUDEJPRFGJMB-CNYCQXTOSA-L
XLogP0.12
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

sodium 3,4-dihydroxy-2-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 142875270
(2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671868
(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671869
trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 171374706
sodium (2R,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140520708
(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 90866160
(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140843776
3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 20686763
(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671871
(2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 46926233
(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140843766
(2S,4S)-2-[2-[2-[(3R,4S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]ethoxy]ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 59660479

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 155627654) is (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@@H](O)C(OS(=O)(=O)[O-])[C@H](CCCCCCCCCCCO)O1.
What is the InChIKey of (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is GYJUDEJPRFGJMB-CNYCQXTOSA-L. The full InChI is InChI=1S/C17H30O9S/c18-11-9-7-5-3-1-2-4-6-8-10-14-16(26-27(22,23)24)13(19)12-15(25-14)17(20)21/h12-14,16,18-19H,1-11H2,(H,20,21)(H,22,23,24)/p-2/t13-,14+,16?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?
(2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 0.12, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-(11-hydroxyundecyl)-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 155627654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).