(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

C21H28O6S — CID 10740222

IUPAC(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
SMILESC=CCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](S(=O)CC)[C@H]1OCC=C
InChIInChI=1S/C21H28O6S/c1-4-12-23-18-17-16(14-25-20(27-17)15-10-8-7-9-11-15)26-21(28(22)6-3)19(18)24-13-5-2/h4-5,7-11,16-21H,1-2,6,12-14H2,3H3/t16-,17-,18+,19+,20-,21-,28?/m1/s1
InChIKeyQVZBHZVJIPBALJ-ZTUUKUKESA-N
MW408.52 g/mol
LogP2.74
Rot. Bonds9

About (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

(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 (PubChem CID 10740222) has the molecular formula C21H28O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10740222
Molecular FormulaC21H28O6S
Molecular Weight408.52 g/mol
Exact Mass408.16
IUPAC Name(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
SMILESC=CCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](S(=O)CC)[C@H]1OCC=C
InChIInChI=1S/C21H28O6S/c1-4-12-23-18-17-16(14-25-20(27-17)15-10-8-7-9-11-15)26-21(28(22)6-3)19(18)24-13-5-2/h4-5,7-11,16-21H,1-2,6,12-14H2,3H3/t16-,17-,18+,19+,20-,21-,28?/m1/s1
InChIKeyQVZBHZVJIPBALJ-ZTUUKUKESA-N
XLogP2.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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,8S,8aR)-2-phenyl-6,7-bis(phenylmethoxy)-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163337716
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
(1S,2S,4R,5S,7R)-10-phenyl-5-prop-2-enoxy-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
CID 101491608
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
(6S,8S,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 172641706
(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
[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11124503
[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] butanoate
CID 11135628
[(2S,4aR,6S,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 11060134
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](S(=O)CC)[C@H]1OCC=C.
What is the InChIKey of (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?
The InChIKey is QVZBHZVJIPBALJ-ZTUUKUKESA-N. The full InChI is InChI=1S/C21H28O6S/c1-4-12-23-18-17-16(14-25-20(27-17)15-10-8-7-9-11-15)26-21(28(22)6-3)19(18)24-13-5-2/h4-5,7-11,16-21H,1-2,6,12-14H2,3H3/t16-,17-,18+,19+,20-,21-,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 408.52 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10740222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).