(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C26H32FNO5 — CID 23805761

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)CC)OC[C@@H]32)C1=O
InChIInChI=1S/C26H32FNO5/c1-3-9-28-25(31)18-12-17(13-29)23-19(24(18)26(28)32)14-33-22(23)8-6-15(4-2)10-16-5-7-21(30)20(27)11-16/h5,7,10-11,18-19,22,24,29-30H,3-4,6,8-9,12-14H2,1-2H3/b15-10+/t18-,19+,22-,24-/m1/s1
InChIKeyUIPFAZVLFUSXGN-IBLXGHPCSA-N
MW457.54 g/mol
LogP3.82
Rot. Bonds8

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805761) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23805761
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)CC)OC[C@@H]32)C1=O
InChIInChI=1S/C26H32FNO5/c1-3-9-28-25(31)18-12-17(13-29)23-19(24(18)26(28)32)14-33-22(23)8-6-15(4-2)10-16-5-7-21(30)20(27)11-16/h5,7,10-11,18-19,22,24,29-30H,3-4,6,8-9,12-14H2,1-2H3/b15-10+/t18-,19+,22-,24-/m1/s1
InChIKeyUIPFAZVLFUSXGN-IBLXGHPCSA-N
XLogP3.82
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805761) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)CC)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is UIPFAZVLFUSXGN-IBLXGHPCSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-3-9-28-25(31)18-12-17(13-29)23-19(24(18)26(28)32)14-33-22(23)8-6-15(4-2)10-16-5-7-21(30)20(27)11-16/h5,7,10-11,18-19,22,24,29-30H,3-4,6,8-9,12-14H2,1-2H3/b15-10+/t18-,19+,22-,24-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 457.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).