[(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

C17H24O10S3 — CID 139191929

IUPAC[(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
SMILESCC[S@@](=O)[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/C17H24O10S3/c1-4-28(18)17-15(27-30(3,21)22)14(26-29(2,19)20)13-12(24-17)10-23-16(25-13)11-8-6-5-7-9-11/h5-9,12-17H,4,10H2,1-3H3/t12-,13-,14+,15-,16-,17+,28-/m1/s1
InChIKeyKGKXCKWJPOKCBQ-IYODXVTGSA-N
MW484.57 g/mol
LogP0.28
Rot. Bonds7

About [(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

[(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 (PubChem CID 139191929) has the molecular formula C17H24O10S3 and a molecular weight of 484.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139191929
Molecular FormulaC17H24O10S3
Molecular Weight484.57 g/mol
Exact Mass484.05
IUPAC Name[(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
SMILESCC[S@@](=O)[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/C17H24O10S3/c1-4-28(18)17-15(27-30(3,21)22)14(26-29(2,19)20)13-12(24-17)10-23-16(25-13)11-8-6-5-7-9-11/h5-9,12-17H,4,10H2,1-3H3/t12-,13-,14+,15-,16-,17+,28-/m1/s1
InChIKeyKGKXCKWJPOKCBQ-IYODXVTGSA-N
XLogP0.28
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(2R,4aR,6R,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-7,8-bis(prop-2-enoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10740222
[(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
[(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,7S,8S,8aR)-6-ethylsulfinyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 100954649
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 10432661
[(4aR,6S,7S,8S,8aR)-6-(acetamidomethyl)-7-methylsulfonyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 10072094
[(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
[(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
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
6-(benzenesulfinyl)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21054106
(6R,8aR)-6-(benzenesulfinyl)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 138982332
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[S@@](=O)[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 [(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?
The InChIKey is KGKXCKWJPOKCBQ-IYODXVTGSA-N. The full InChI is InChI=1S/C17H24O10S3/c1-4-28(18)17-15(27-30(3,21)22)14(26-29(2,19)20)13-12(24-17)10-23-16(25-13)11-8-6-5-7-9-11/h5-9,12-17H,4,10H2,1-3H3/t12-,13-,14+,15-,16-,17+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 484.57 g/mol, XLogP of 0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139191929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).