[(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

C16H22O10S2 — CID 71489983

IUPAC[(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
SMILESCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C16H22O10S2/c1-21-16-14(26-28(3,19)20)13(25-27(2,17)18)12-11(23-16)9-22-15(24-12)10-7-5-4-6-8-10/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14-,15+,16+/m1/s1
InChIKeyQXSOYPUOFNJBDA-IAODNVIUSA-N
MW438.48 g/mol
LogP0.16
Rot. Bonds6

About [(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

[(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 (PubChem CID 71489983) has the molecular formula C16H22O10S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71489983
Molecular FormulaC16H22O10S2
Molecular Weight438.48 g/mol
Exact Mass438.07
IUPAC Name[(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
SMILESCO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O
InChIInChI=1S/C16H22O10S2/c1-21-16-14(26-28(3,19)20)13(25-27(2,17)18)12-11(23-16)9-22-15(24-12)10-7-5-4-6-8-10/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14-,15+,16+/m1/s1
InChIKeyQXSOYPUOFNJBDA-IAODNVIUSA-N
XLogP0.16
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 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,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580
[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-(2,2,2-trichloroethoxysulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 2,2,2-trichloroethyl sulfate
CID 44605925
[(4aR,6S,8aR)-6-methoxy-2-phenyl-7-trimethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy-trimethylsilane
CID 174009869
[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] trifluoromethanesulfonate
CID 10097621
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 11076308
[(2R,4aR,6S,7R,8S,8aR)-6-[(R)-ethylsulfinyl]-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 139191929
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(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?
The InChIKey is QXSOYPUOFNJBDA-IAODNVIUSA-N. The full InChI is InChI=1S/C16H22O10S2/c1-21-16-14(26-28(3,19)20)13(25-27(2,17)18)12-11(23-16)9-22-15(24-12)10-7-5-4-6-8-10/h4-8,11-16H,9H2,1-3H3/t11-,12+,13+,14-,15+,16+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.48 g/mol, XLogP of 0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71489983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).