[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate

C20H23F3O10S2 — CID 10506718

IUPAC[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]3OC4(CCCCC4)O[C@@H]32)cc1
InChIInChI=1S/C20H23F3O10S2/c1-12-5-7-13(8-6-12)34(25,26)29-11-14-15-16(32-19(31-15)9-3-2-4-10-19)17(18(24)30-14)33-35(27,28)20(21,22)23/h5-8,14-17H,2-4,9-11H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyWDSXXILIDVXULT-VQHPVUNQSA-N
MW544.52 g/mol
LogP2.30
Rot. Bonds6

About [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate

[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 10506718) has the molecular formula C20H23F3O10S2 and a molecular weight of 544.52 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID10506718
Molecular FormulaC20H23F3O10S2
Molecular Weight544.52 g/mol
Exact Mass544.07
IUPAC Name[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]3OC4(CCCCC4)O[C@@H]32)cc1
InChIInChI=1S/C20H23F3O10S2/c1-12-5-7-13(8-6-12)34(25,26)29-11-14-15-16(32-19(31-15)9-3-2-4-10-19)17(18(24)30-14)33-35(27,28)20(21,22)23/h5-8,14-17H,2-4,9-11H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyWDSXXILIDVXULT-VQHPVUNQSA-N
XLogP2.30
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(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
[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]propyl] 4-methylbenzenesulfonate
CID 11145713
Methyl 8-[(4-methylphenyl)sulfonyloxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylate
CID 301579
Tert-butyl 2-[6-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
CID 10068733
[(4R,6S)-2,2-dimethyl-6-(toluene-4-sulfonyloxymethyl)-[1,3]dioxan-4-yl]-acetic acid t-butyl ester
CID 15094925
[3,4-Dimethyl-5-(4-methylphenyl)sulfonyloxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 58152817
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfonylsulfonyloxymethyl]-1,3-dioxan-4-yl]acetate
CID 88041356
[(1R,2R,6R,8R)-4,4-dimethyl-7-oxo-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-8-yl]methyl 4-methylbenzenesulfonate
CID 88100402
[(2S,3S,4R,5R)-2-acetyl-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 88101293
[(1R,2S,4R,5R)-4-(4-methylphenyl)sulfonyloxy-3-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 88101301
[(1R,2R,4R,5R)-4-(4-methylphenyl)sulfonyloxy-3-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 88255508
methyl (4S,5S)-5-[(1R,2S)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 88823676

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate (CID 10506718) is [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(=O)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]3OC4(CCCCC4)O[C@@H]32)cc1.
What is the InChIKey of [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WDSXXILIDVXULT-VQHPVUNQSA-N. The full InChI is InChI=1S/C20H23F3O10S2/c1-12-5-7-13(8-6-12)34(25,26)29-11-14-15-16(32-19(31-15)9-3-2-4-10-19)17(18(24)30-14)33-35(27,28)20(21,22)23/h5-8,14-17H,2-4,9-11H2,1H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate?
[(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 544.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-6-oxo-7-(trifluoromethylsulfonyloxy)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10506718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).