(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C24H26FNO5S — CID 23975017

IUPAC(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCCC[C@H]1C[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
InChIInChI=1S/C24H26FNO5S/c1-2-4-14-10-16-21(23(29)26(22(16)28)12-15-5-3-8-32-15)17-11-20(31-24(14,17)30)13-6-7-19(27)18(25)9-13/h3,5-9,14,16-17,20-21,27,30H,2,4,10-12H2,1H3/t14-,16-,17-,20-,21-,24+/m0/s1
InChIKeyMCRSZTSEHWPXPJ-DGQPXHSTSA-N
MW459.54 g/mol
LogP3.98
Rot. Bonds5

About (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23975017) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23975017
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCCC[C@H]1C[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
InChIInChI=1S/C24H26FNO5S/c1-2-4-14-10-16-21(23(29)26(22(16)28)12-15-5-3-8-32-15)17-11-20(31-24(14,17)30)13-6-7-19(27)18(25)9-13/h3,5-9,14,16-17,20-21,27,30H,2,4,10-12H2,1H3/t14-,16-,17-,20-,21-,24+/m0/s1
InChIKeyMCRSZTSEHWPXPJ-DGQPXHSTSA-N
XLogP3.98
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]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 (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23975017) is (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CCC[C@H]1C[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O.
What is the InChIKey of (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is MCRSZTSEHWPXPJ-DGQPXHSTSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-2-4-14-10-16-21(23(29)26(22(16)28)12-15-5-3-8-32-15)17-11-20(31-24(14,17)30)13-6-7-19(27)18(25)9-13/h3,5-9,14,16-17,20-21,27,30H,2,4,10-12H2,1H3/t14-,16-,17-,20-,21-,24+/m0/s1.
What are the key properties of (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 459.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23975017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).