[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate

C13H16O6S — CID 87301305

IUPAC[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@H]2OC[C@H]3O)cc1
InChIInChI=1S/C13H16O6S/c1-8-2-4-9(5-3-8)20(15,16)19-11-7-18-12-10(14)6-17-13(11)12/h2-5,10-14H,6-7H2,1H3/t10-,11+,12-,13+/m1/s1
InChIKeyFGJZRMSVFCYGGE-XQHKEYJVSA-N
MW300.33 g/mol
LogP0.23
Rot. Bonds3

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

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (PubChem CID 87301305) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
PubChem CID87301305
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@H]2OC[C@H]3O)cc1
InChIInChI=1S/C13H16O6S/c1-8-2-4-9(5-3-8)20(15,16)19-11-7-18-12-10(14)6-17-13(11)12/h2-5,10-14H,6-7H2,1H3/t10-,11+,12-,13+/m1/s1
InChIKeyFGJZRMSVFCYGGE-XQHKEYJVSA-N
XLogP0.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(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
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(1R,2S,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 100909035
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 170519524
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate (CID 87301305) is [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@H]2OC[C@H]3O)cc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is FGJZRMSVFCYGGE-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H16O6S/c1-8-2-4-9(5-3-8)20(15,16)19-11-7-18-12-10(14)6-17-13(11)12/h2-5,10-14H,6-7H2,1H3/t10-,11+,12-,13+/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate?
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 300.33 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87301305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).