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

C20H24FNO5 — CID 23806061

IUPAC(3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCC(C)[C@H]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
InChIInChI=1S/C20H24FNO5/c1-9(2)12-7-11-17(19(25)22(3)18(11)24)13-8-16(27-20(12,13)26)10-4-5-15(23)14(21)6-10/h4-6,9,11-13,16-17,23,26H,7-8H2,1-3H3/t11-,12+,13-,16-,17-,20+/m0/s1
InChIKeyYBVACDCVGYRWEQ-OJUZNTGRSA-N
MW377.41 g/mol
LogP2.20
Rot. Bonds2

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

(3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23806061) has the molecular formula C20H24FNO5 and a molecular weight of 377.41 g/mol. Its IUPAC name is (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23806061
Molecular FormulaC20H24FNO5
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name(3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCC(C)[C@H]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O
InChIInChI=1S/C20H24FNO5/c1-9(2)12-7-11-17(19(25)22(3)18(11)24)13-8-16(27-20(12,13)26)10-4-5-15(23)14(21)6-10/h4-6,9,11-13,16-17,23,26H,7-8H2,1-3H3/t11-,12+,13-,16-,17-,20+/m0/s1
InChIKeyYBVACDCVGYRWEQ-OJUZNTGRSA-N
XLogP2.20
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-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,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23806061) is (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CC(C)[C@H]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)c(F)c3)O[C@]12O.
What is the InChIKey of (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is YBVACDCVGYRWEQ-OJUZNTGRSA-N. The full InChI is InChI=1S/C20H24FNO5/c1-9(2)12-7-11-17(19(25)22(3)18(11)24)13-8-16(27-20(12,13)26)10-4-5-15(23)14(21)6-10/h4-6,9,11-13,16-17,23,26H,7-8H2,1-3H3/t11-,12+,13-,16-,17-,20+/m0/s1.
What are the key properties of (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 377.41 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-2-methyl-5-propan-2-yl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23806061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).