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

C23H22FNO5S — CID 140516815

IUPAC2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCCSC1OC2COC(c3ccccc3)O[C@H]2[C@H](F)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22FNO5S/c1-2-31-23-18(25-20(26)14-10-6-7-11-15(14)21(25)27)17(24)19-16(29-23)12-28-22(30-19)13-8-4-3-5-9-13/h3-11,16-19,22-23H,2,12H2,1H3/t16?,17-,18+,19-,22?,23?/m1/s1
InChIKeyUBLSCSADBSOVIL-WEJOWVSOSA-N
MW443.50 g/mol
LogP3.58
Rot. Bonds4

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

2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (PubChem CID 140516815) has the molecular formula C23H22FNO5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-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-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
PubChem CID140516815
Molecular FormulaC23H22FNO5S
Molecular Weight443.50 g/mol
Exact Mass443.12
IUPAC Name2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
SMILESCCSC1OC2COC(c3ccccc3)O[C@H]2[C@H](F)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H22FNO5S/c1-2-31-23-18(25-20(26)14-10-6-7-11-15(14)21(25)27)17(24)19-16(29-23)12-28-22(30-19)13-8-4-3-5-9-13/h3-11,16-19,22-23H,2,12H2,1H3/t16?,17-,18+,19-,22?,23?/m1/s1
InChIKeyUBLSCSADBSOVIL-WEJOWVSOSA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-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-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione (CID 140516815) is 2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-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-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-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-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione is CCSC1OC2COC(c3ccccc3)O[C@H]2[C@H](F)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
The InChIKey is UBLSCSADBSOVIL-WEJOWVSOSA-N. The full InChI is InChI=1S/C23H22FNO5S/c1-2-31-23-18(25-20(26)14-10-6-7-11-15(14)21(25)27)17(24)19-16(29-23)12-28-22(30-19)13-8-4-3-5-9-13/h3-11,16-19,22-23H,2,12H2,1H3/t16?,17-,18+,19-,22?,23?/m1/s1.
What are the key properties of 2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione?
2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-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 443.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8R,8aR)-6-ethylsulfanyl-8-fluoro-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 140516815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).