(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C21H24O4S — CID 70904884

IUPAC(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCO[C@@H]1C[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H24O4S/c1-2-22-17-13-19(26-16-11-7-4-8-12-16)24-18-14-23-21(25-20(17)18)15-9-5-3-6-10-15/h3-12,17-21H,2,13-14H2,1H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyWAKUMDXNHHMERE-CRSSMBPESA-N
MW372.49 g/mol
LogP4.41
Rot. Bonds5

About (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 70904884) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID70904884
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCO[C@@H]1C[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H24O4S/c1-2-22-17-13-19(26-16-11-7-4-8-12-16)24-18-14-23-21(25-20(17)18)15-9-5-3-6-10-15/h3-12,17-21H,2,13-14H2,1H3/t17-,18-,19+,20+,21-/m1/s1
InChIKeyWAKUMDXNHHMERE-CRSSMBPESA-N
XLogP4.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

6-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 73455690
(4aR,6R,8R,8aS)-8-[(2S,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102198029
(4aR,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67157648
(2R,4aR,6S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 129388590
(1S,2S,4R,6S,9R,12R)-4-ethoxy-12-phenyl-3,8,11,13-tetraoxatricyclo[7.4.0.02,6]tridecane
CID 10335299
(4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102161533
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102161523
(6S,8S)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 118679945
(6S,8R,8aS)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 70671187
(6R,8R,8aR)-8-methyl-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 130187925
[(2R,4aR,6S,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 11338605

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 70904884) is (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCO[C@@H]1C[C@H](Sc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.
What is the InChIKey of (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is WAKUMDXNHHMERE-CRSSMBPESA-N. The full InChI is InChI=1S/C21H24O4S/c1-2-22-17-13-19(26-16-11-7-4-8-12-16)24-18-14-23-21(25-20(17)18)15-9-5-3-6-10-15/h3-12,17-21H,2,13-14H2,1H3/t17-,18-,19+,20+,21-/m1/s1.
What are the key properties of (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 372.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,8R,8aS)-8-ethoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 70904884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).