[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

C23H28O10S2 — CID 131883617

IUPAC[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@@H]2COC(C)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H28O10S2/c1-14-5-9-17(10-6-14)34(24,25)32-21-20-19(13-29-16(3)30-20)31-23(28-4)22(21)33-35(26,27)18-11-7-15(2)8-12-18/h5-12,16,19-23H,13H2,1-4H3/t16?,19-,20-,21+,22-,23+/m1/s1
InChIKeyQZCKYCZXJBERIW-DXNYWTPKSA-N
MW528.60 g/mol
LogP2.28
Rot. Bonds7

About [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate

[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (PubChem CID 131883617) has the molecular formula C23H28O10S2 and a molecular weight of 528.60 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
PubChem CID131883617
Molecular FormulaC23H28O10S2
Molecular Weight528.60 g/mol
Exact Mass528.11
IUPAC Name[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@@H]2COC(C)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H28O10S2/c1-14-5-9-17(10-6-14)34(24,25)32-21-20-19(13-29-16(3)30-20)31-23(28-4)22(21)33-35(26,27)18-11-7-15(2)8-12-18/h5-12,16,19-23H,13H2,1-4H3/t16?,19-,20-,21+,22-,23+/m1/s1
InChIKeyQZCKYCZXJBERIW-DXNYWTPKSA-N
XLogP2.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,4aS,6S,7R,8S,8aR)-6-methoxy-7-(4-methylphenyl)sulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98547400
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 124525780
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 54131403
[(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
[(2S,4aS,6S,7R,8R,8aS)-7-benzamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 98548450
[(2S,4aR,6S,7R,8S,8aS)-6-methoxy-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 71489983
[(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
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
CID 98524521

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate (CID 131883617) is [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is CO[C@H]1O[C@@H]2COC(C)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is QZCKYCZXJBERIW-DXNYWTPKSA-N. The full InChI is InChI=1S/C23H28O10S2/c1-14-5-9-17(10-6-14)34(24,25)32-21-20-19(13-29-16(3)30-20)31-23(28-4)22(21)33-35(26,27)18-11-7-15(2)8-12-18/h5-12,16,19-23H,13H2,1-4H3/t16?,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate?
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 528.60 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 131883617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).