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

C24H28FNO4 — CID 23834539

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C24H28FNO4/c1-4-14(10-15-5-7-19(27)18(25)11-15)6-8-20-21-13(2)9-16-22(17(21)12-30-20)24(29)26(3)23(16)28/h5,7,10-11,16-17,20,22,27H,4,6,8-9,12H2,1-3H3/b14-10+/t16-,17+,20-,22-/m1/s1
InChIKeyRROYHOFNXGUVAG-UNHAWWIUSA-N
MW413.49 g/mol
LogP4.07
Rot. Bonds5

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834539) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23834539
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C24H28FNO4/c1-4-14(10-15-5-7-19(27)18(25)11-15)6-8-20-21-13(2)9-16-22(17(21)12-30-20)24(29)26(3)23(16)28/h5,7,10-11,16-17,20,22,27H,4,6,8-9,12H2,1-3H3/b14-10+/t16-,17+,20-,22-/m1/s1
InChIKeyRROYHOFNXGUVAG-UNHAWWIUSA-N
XLogP4.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974725
(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
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-7-phenyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974716
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-methyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834347
(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23776701
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747511
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834543
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135811148
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805758
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]hexyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946668
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-methyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805609
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974548

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834539) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-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]-4,7-dimethyl-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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)c(F)c1)CC[C@H]1OC[C@H]2C1=C(C)C[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is RROYHOFNXGUVAG-UNHAWWIUSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-4-14(10-15-5-7-19(27)18(25)11-15)6-8-20-21-13(2)9-16-22(17(21)12-30-20)24(29)26(3)23(16)28/h5,7,10-11,16-17,20,22,27H,4,6,8-9,12H2,1-3H3/b14-10+/t16-,17+,20-,22-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4,7-dimethyl-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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 413.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).