[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate

C23H32O8S — CID 91266257

IUPAC[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OC(=O)C(C)(C)CCOC(C)=O
InChIInChI=1S/C23H32O8S/c1-5-32-21-19(31-22(26)23(3,4)11-12-27-14(2)24)17(25)18-16(29-21)13-28-20(30-18)15-9-7-6-8-10-15/h6-10,16-21,25H,5,11-13H2,1-4H3/t16?,17-,18+,19?,20?,21-/m0/s1
InChIKeyJCQJPDMWYQYQQE-WOXZHTIQSA-N
MW468.57 g/mol
LogP2.83
Rot. Bonds8

About [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate

[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate (PubChem CID 91266257) has the molecular formula C23H32O8S and a molecular weight of 468.57 g/mol. Its IUPAC name is [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate
PubChem CID91266257
Molecular FormulaC23H32O8S
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OC(=O)C(C)(C)CCOC(C)=O
InChIInChI=1S/C23H32O8S/c1-5-32-21-19(31-22(26)23(3,4)11-12-27-14(2)24)17(25)18-16(29-21)13-28-20(30-18)15-9-7-6-8-10-15/h6-10,16-21,25H,5,11-13H2,1-4H3/t16?,17-,18+,19?,20?,21-/m0/s1
InChIKeyJCQJPDMWYQYQQE-WOXZHTIQSA-N
XLogP2.83
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate 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

[(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-oxopentanoate
CID 124678715
[(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11302672
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
(2R,4aR,6S,7R,8S,8aS)-7-amino-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 165343362
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
(6S,8R,8aR)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58919175
[(3S,4S,6S)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]methyl acetate;(6S,8R,8aS)-6-ethylsulfanyl-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 91244640
[(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 101342251
[(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
[(4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] formate
CID 100924061
(2R,4aR,6S,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11539167
[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 177468118

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate?
The IUPAC name of [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate (CID 91266257) is [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate.
What is the SMILES notation for [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate?
The canonical SMILES for [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate is CCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](O)C1OC(=O)C(C)(C)CCOC(C)=O.
What is the InChIKey of [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate?
The InChIKey is JCQJPDMWYQYQQE-WOXZHTIQSA-N. The full InChI is InChI=1S/C23H32O8S/c1-5-32-21-19(31-22(26)23(3,4)11-12-27-14(2)24)17(25)18-16(29-21)13-28-20(30-18)15-9-7-6-8-10-15/h6-10,16-21,25H,5,11-13H2,1-4H3/t16?,17-,18+,19?,20?,21-/m0/s1.
What are the key properties of [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate?
[(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate has a molecular weight of 468.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,8aS)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-acetyloxy-2,2-dimethylbutanoate is sourced from PubChem (CID 91266257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).