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

C25H26BrNO5 — CID 23747824

IUPAC(3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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(c3ccccc3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O
InChIInChI=1S/C25H26BrNO5/c1-2-6-14-11-18-22(24(30)27(23(18)29)16-7-4-3-5-8-16)19-13-21(32-25(14,19)31)17-12-15(26)9-10-20(17)28/h3-5,7-10,12,14,18-19,21-22,28,31H,2,6,11,13H2,1H3/t14-,18-,19-,21-,22-,25+/m0/s1
InChIKeyCHZOIIZUWQNCFR-SRCRTDIOSA-N
MW500.39 g/mol
LogP4.55
Rot. Bonds4

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

(3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23747824) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23747824
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name(3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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(c3ccccc3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O
InChIInChI=1S/C25H26BrNO5/c1-2-6-14-11-18-22(24(30)27(23(18)29)16-7-4-3-5-8-16)19-13-21(32-25(14,19)31)17-12-15(26)9-10-20(17)28/h3-5,7-10,12,14,18-19,21-22,28,31H,2,6,11,13H2,1H3/t14-,18-,19-,21-,22-,25+/m0/s1
InChIKeyCHZOIIZUWQNCFR-SRCRTDIOSA-N
XLogP4.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23747824) is (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-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(c3ccccc3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(Br)ccc3O)O[C@]12O.
What is the InChIKey of (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is CHZOIIZUWQNCFR-SRCRTDIOSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-2-6-14-11-18-22(24(30)27(23(18)29)16-7-4-3-5-8-16)19-13-21(32-25(14,19)31)17-12-15(26)9-10-20(17)28/h3-5,7-10,12,14,18-19,21-22,28,31H,2,6,11,13H2,1H3/t14-,18-,19-,21-,22-,25+/m0/s1.
What are the key properties of (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 500.39 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aR,7S,8aS,8bR)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-2-phenyl-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23747824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).