[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

C13H14O8S — CID 100925569

IUPAC[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]32)cc1
InChIInChI=1S/C13H14O8S/c1-6-2-4-7(5-3-6)22(17,18)21-11-10-9(19-13(11)16)8(14)12(15)20-10/h2-5,8-12,14-15H,1H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeyMIPOYGCXLSOOON-LDMBFOFVSA-N
MW330.31 g/mol
LogP-0.93
Rot. Bonds3

About [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (PubChem CID 100925569) has the molecular formula C13H14O8S and a molecular weight of 330.31 g/mol. Its IUPAC name is [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
PubChem CID100925569
Molecular FormulaC13H14O8S
Molecular Weight330.31 g/mol
Exact Mass330.04
IUPAC Name[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]32)cc1
InChIInChI=1S/C13H14O8S/c1-6-2-4-7(5-3-6)22(17,18)21-11-10-9(19-13(11)16)8(14)12(15)20-10/h2-5,8-12,14-15H,1H3/t8-,9-,10+,11+,12-/m1/s1
InChIKeyMIPOYGCXLSOOON-LDMBFOFVSA-N
XLogP-0.93
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
[(3Ar,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 11131668
[(2R,3R,3aS,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 2825808
[2-[(3aS,5S,6S,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754690
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
[2-(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 14754689
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
methyl (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
CID 139190053
[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10917462
2-[[2,2-Dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]acetic acid
CID 294759
Furanidin-3-carboxylic acid, 2,3-dimethylmethylenedioxo-3-hydroxy-
CID 593175
[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 10382738

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (CID 100925569) is [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]32)cc1.
What is the InChIKey of [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is MIPOYGCXLSOOON-LDMBFOFVSA-N. The full InChI is InChI=1S/C13H14O8S/c1-6-2-4-7(5-3-6)22(17,18)21-11-10-9(19-13(11)16)8(14)12(15)20-10/h2-5,8-12,14-15H,1H3/t8-,9-,10+,11+,12-/m1/s1.
What are the key properties of [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
[(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 330.31 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6S,6aS)-2,3-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100925569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).