[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate

C14H19NO5S — CID 87928754

IUPAC[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CN(C)[C@H]3[C@@H]2OC[C@@H]3O)cc1
InChIInChI=1S/C14H19NO5S/c1-9-3-5-10(6-4-9)21(17,18)20-12-7-15(2)13-11(16)8-19-14(12)13/h3-6,11-14,16H,7-8H2,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyPJXVRGQLBSFCKO-REWJHTLYSA-N
MW313.38 g/mol
LogP0.14
Rot. Bonds3

About [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate

[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate (PubChem CID 87928754) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate
PubChem CID87928754
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CN(C)[C@H]3[C@@H]2OC[C@@H]3O)cc1
InChIInChI=1S/C14H19NO5S/c1-9-3-5-10(6-4-9)21(17,18)20-12-7-15(2)13-11(16)8-19-14(12)13/h3-6,11-14,16H,7-8H2,1-2H3/t11-,12+,13+,14+/m0/s1
InChIKeyPJXVRGQLBSFCKO-REWJHTLYSA-N
XLogP0.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
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[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
CID 76606887
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(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
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate (CID 87928754) is [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CN(C)[C@H]3[C@@H]2OC[C@@H]3O)cc1.
What is the InChIKey of [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate?
The InChIKey is PJXVRGQLBSFCKO-REWJHTLYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-9-3-5-10(6-4-9)21(17,18)20-12-7-15(2)13-11(16)8-19-14(12)13/h3-6,11-14,16H,7-8H2,1-2H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate?
[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87928754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).