2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

C23H23NO6S — CID 162493083

IUPAC2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO6S/c1-2-31-23-17(24-20(26)14-10-6-7-11-15(14)21(24)27)18(25)19-16(29-23)12-28-22(30-19)13-8-4-3-5-9-13/h3-11,16-19,22-23,25H,2,12H2,1H3/t16?,17?,18-,19+,22?,23+/m1/s1
InChIKeyNKWDXXRTRBDFKO-JLGVBGMZSA-N
MW441.51 g/mol
LogP2.60
Rot. Bonds4

About 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione

2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 162493083) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
PubChem CID162493083
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO6S/c1-2-31-23-17(24-20(26)14-10-6-7-11-15(14)21(24)27)18(25)19-16(29-23)12-28-22(30-19)13-8-4-3-5-9-13/h3-11,16-19,22-23,25H,2,12H2,1H3/t16?,17?,18-,19+,22?,23+/m1/s1
InChIKeyNKWDXXRTRBDFKO-JLGVBGMZSA-N
XLogP2.60
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(2R,4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 10973000
(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
(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
2-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
CID 14215400
[(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
[(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
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
[(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
(4aR,6S,7R,8R,8aR)-2-phenyl-6-propan-2-ylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102277949
(7-acetyloxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) acetate
CID 20832545
[(6R,8aS)-7-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 134867179

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 162493083) is 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is CCS[C@@H]1OC2COC(c3ccccc3)O[C@@H]2[C@H](O)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The InChIKey is NKWDXXRTRBDFKO-JLGVBGMZSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-2-31-23-17(24-20(26)14-10-6-7-11-15(14)21(24)27)18(25)19-16(29-23)12-28-22(30-19)13-8-4-3-5-9-13/h3-11,16-19,22-23,25H,2,12H2,1H3/t16?,17?,18-,19+,22?,23+/m1/s1.
What are the key properties of 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione has a molecular weight of 441.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,8R,8aR)-6-ethylsulfanyl-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is sourced from PubChem (CID 162493083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).