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

C21H22O10S2 — CID 91305777

IUPAC[(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@H]2[C@H](OC(=O)[C@H]2OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O10S2/c1-12-4-8-14(9-5-12)32(23,24)30-18-16-17(28-20(18)22)19(21(27-3)29-16)31-33(25,26)15-10-6-13(2)7-11-15/h4-11,16-19,21H,1-3H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyBMSROLZPJNEVRO-VDRZXAFZSA-N
MW498.53 g/mol
LogP1.45
Rot. Bonds7

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

[(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate (PubChem CID 91305777) has the molecular formula C21H22O10S2 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
PubChem CID91305777
Molecular FormulaC21H22O10S2
Molecular Weight498.53 g/mol
Exact Mass498.07
IUPAC Name[(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@H]2[C@H](OC(=O)[C@H]2OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22O10S2/c1-12-4-8-14(9-5-12)32(23,24)30-18-16-17(28-20(18)22)19(21(27-3)29-16)31-33(25,26)15-10-6-13(2)7-11-15/h4-11,16-19,21H,1-3H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyBMSROLZPJNEVRO-VDRZXAFZSA-N
XLogP1.45
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,3aS,6S,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 91305777) is [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate is CO[C@@H]1O[C@H]2[C@H](OC(=O)[C@H]2OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is BMSROLZPJNEVRO-VDRZXAFZSA-N. The full InChI is InChI=1S/C21H22O10S2/c1-12-4-8-14(9-5-12)32(23,24)30-18-16-17(28-20(18)22)19(21(27-3)29-16)31-33(25,26)15-10-6-13(2)7-11-15/h4-11,16-19,21H,1-3H3/t16-,17-,18-,19+,21+/m0/s1.
What are the key properties of [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
[(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 498.53 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aS,6S,6aS)-2-methoxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91305777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).