[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate

C14H20O7S — CID 58419244

IUPAC[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
SMILESCC[C@H]1OC(O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20O7S/c1-3-10-11(15)12(16)13(14(17)20-10)21-22(18,19)9-6-4-8(2)5-7-9/h4-7,10-17H,3H2,1-2H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyPDQPXUVUKFAKKW-RQICVUQASA-N
MW332.37 g/mol
LogP-0.08
Rot. Bonds4

About [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate

[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 58419244) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
PubChem CID58419244
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
SMILESCC[C@H]1OC(O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20O7S/c1-3-10-11(15)12(16)13(14(17)20-10)21-22(18,19)9-6-4-8(2)5-7-9/h4-7,10-17H,3H2,1-2H3/t10-,11-,12+,13-,14?/m1/s1
InChIKeyPDQPXUVUKFAKKW-RQICVUQASA-N
XLogP-0.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2S,3R,4S,5S)-2,4-dihydroxy-5-[(1R)-2-hydroxy-1-(4-methylphenyl)sulfonyloxyethyl]oxolan-3-yl] 4-methylbenzenesulfonate
CID 171123258
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate (CID 58419244) is [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate is CC[C@H]1OC(O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is PDQPXUVUKFAKKW-RQICVUQASA-N. The full InChI is InChI=1S/C14H20O7S/c1-3-10-11(15)12(16)13(14(17)20-10)21-22(18,19)9-6-4-8(2)5-7-9/h4-7,10-17H,3H2,1-2H3/t10-,11-,12+,13-,14?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate?
[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 332.37 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58419244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).