[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate

C21H24O9S2 — CID 10814723

IUPAC[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C21H24O9S2/c1-26-21-18(30-31(2,22)23)19(32(24,25)15-11-7-4-8-12-15)17-16(28-21)13-27-20(29-17)14-9-5-3-6-10-14/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyMUOISZCNQYAHCR-JMPUJIDWSA-N
MW484.55 g/mol
LogP1.66
Rot. Bonds6

About [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate

[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate (PubChem CID 10814723) has the molecular formula C21H24O9S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
PubChem CID10814723
Molecular FormulaC21H24O9S2
Molecular Weight484.55 g/mol
Exact Mass484.09
IUPAC Name[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate
SMILESCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C21H24O9S2/c1-26-21-18(30-31(2,22)23)19(32(24,25)15-11-7-4-8-12-15)17-16(28-21)13-27-20(29-17)14-9-5-3-6-10-14/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyMUOISZCNQYAHCR-JMPUJIDWSA-N
XLogP1.66
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate with MolForge

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Related Compounds

(2R,4R,4aS,6S,8aR)-4-[bis(ethylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 44588352
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 44408790
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
[(6R,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 134865331
[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028621
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
CID 135028622
[2-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 242993
[8-(Hydroxymethyl)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methyl 4-methylbenzenesulfonate
CID 345996
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
[(4aR,7S,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 21765600

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The IUPAC name of [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate (CID 10814723) is [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate.
What is the SMILES notation for [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The canonical SMILES for [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate is CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
The InChIKey is MUOISZCNQYAHCR-JMPUJIDWSA-N. The full InChI is InChI=1S/C21H24O9S2/c1-26-21-18(30-31(2,22)23)19(32(24,25)15-11-7-4-8-12-15)17-16(28-21)13-27-20(29-17)14-9-5-3-6-10-14/h3-12,16-21H,13H2,1-2H3/t16-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate?
[(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate has a molecular weight of 484.55 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6R,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] methanesulfonate is sourced from PubChem (CID 10814723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).