[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate

C15H18O7S — CID 10382738

IUPAC[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C15H18O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12-13(14(16)20-11)22-15(2,3)21-12/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyLPINTYGCWKERKL-YNEHKIRRSA-N
MW342.37 g/mol
LogP1.15
Rot. Bonds4

About [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate

[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10382738) has the molecular formula C15H18O7S and a molecular weight of 342.37 g/mol. Its IUPAC name is [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID10382738
Molecular FormulaC15H18O7S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C15H18O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12-13(14(16)20-11)22-15(2,3)21-12/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyLPINTYGCWKERKL-YNEHKIRRSA-N
XLogP1.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(S)-(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 2724793
(R)-(-)-Dihydro-5-(p-tolylsulfonyloxymethyl)-2(3H)-furanone
CID 7021461
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
[(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
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
[(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
(5-Oxotetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4609541
(R)-alpha-tosyloxy-gamma-butyrolactone
CID 86607006
(3-Methyl-5-oxooxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 13367843

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(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) is [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LPINTYGCWKERKL-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H18O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12-13(14(16)20-11)22-15(2,3)21-12/h4-7,11-13H,8H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate?
[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 342.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10382738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).