[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate

C14H20O7S — CID 134837659

IUPAC[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1OC(C)[C@@H](O)C(OS(=O)(=O)c2ccc(C)cc2)C1O
InChIInChI=1S/C14H20O7S/c1-8-4-6-10(7-5-8)22(17,18)21-13-11(15)9(2)20-14(19-3)12(13)16/h4-7,9,11-16H,1-3H3/t9?,11-,12?,13?,14-/m1/s1
InChIKeyPTJLVFLIEPWSCT-KVVZAVCNSA-N
MW332.37 g/mol
LogP0.18
Rot. Bonds4

About [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate

[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 134837659) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate
PubChem CID134837659
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1OC(C)[C@@H](O)C(OS(=O)(=O)c2ccc(C)cc2)C1O
InChIInChI=1S/C14H20O7S/c1-8-4-6-10(7-5-8)22(17,18)21-13-11(15)9(2)20-14(19-3)12(13)16/h4-7,9,11-16H,1-3H3/t9?,11-,12?,13?,14-/m1/s1
InChIKeyPTJLVFLIEPWSCT-KVVZAVCNSA-N
XLogP0.18
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzene-1-sulfonate
CID 11244853
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
Hexopyranoside, 6-O-((4-methylphenyl)sulfonyl)-2-hexulofuranosyl, 6-(4-methylbenzenesulfonate)
CID 315970
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
[(2R,3R,5S,6R)-2-hydroxy-3,5,6-trimethyloxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10496529
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 90672355
[(2S,3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzenesulfonate
CID 90672356
beta-D-Galactopyranose, 1,6:3,4-dianhydro-, 2-(4-methylbenzenesulfonate)
CID 11833430
1,3-Dioxan-5-yl 4-methylbenzenesulfonate
CID 299824
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate (CID 134837659) is [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate is CO[C@@H]1OC(C)[C@@H](O)C(OS(=O)(=O)c2ccc(C)cc2)C1O.
What is the InChIKey of [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is PTJLVFLIEPWSCT-KVVZAVCNSA-N. The full InChI is InChI=1S/C14H20O7S/c1-8-4-6-10(7-5-8)22(17,18)21-13-11(15)9(2)20-14(19-3)12(13)16/h4-7,9,11-16H,1-3H3/t9?,11-,12?,13?,14-/m1/s1.
What are the key properties of [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate?
[(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 332.37 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134837659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).