(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H36FNO5 — CID 23776386

IUPAC(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CC)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)CC)[C@@H]2CO)C1=O
InChIInChI=1S/C27H36FNO5/c1-4-11-29-26(33)19-14-18(6-3)24(20(15-30)25(19)27(29)34)23(32)10-7-16(5-2)12-17-8-9-22(31)21(28)13-17/h8-9,12-13,19-20,23,25,30-32H,4-7,10-11,14-15H2,1-3H3/b16-12+/t19-,20+,23-,25-/m1/s1
InChIKeyFVESXBJXQNHCTK-IAQJSMNYSA-N
MW473.59 g/mol
LogP4.20
Rot. Bonds10

About (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23776386) has the molecular formula C27H36FNO5 and a molecular weight of 473.59 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23776386
Molecular FormulaC27H36FNO5
Molecular Weight473.59 g/mol
Exact Mass473.26
IUPAC Name(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CC)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)CC)[C@@H]2CO)C1=O
InChIInChI=1S/C27H36FNO5/c1-4-11-29-26(33)19-14-18(6-3)24(20(15-30)25(19)27(29)34)23(32)10-7-16(5-2)12-17-8-9-22(31)21(28)13-17/h8-9,12-13,19-20,23,25,30-32H,4-7,10-11,14-15H2,1-3H3/b16-12+/t19-,20+,23-,25-/m1/s1
InChIKeyFVESXBJXQNHCTK-IAQJSMNYSA-N
XLogP4.20
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23806800
6-(3-Fluoro-4-hydroxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3523822
4-[6-(3-Fluoro-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4113318
2-Ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4139664
2-Ethyl-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4190394
6-(3-Fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5048974
4-[6-(3-Fluoro-4-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 5079578
6-(3-Fluoro-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5104135
6-(3-Fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5189313
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663990
(3aS,6R,11aS,11bR)-2-ethyl-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663991
(3aS,6R,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663992

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23776386) is (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(CC)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)CC)[C@@H]2CO)C1=O.
What is the InChIKey of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FVESXBJXQNHCTK-IAQJSMNYSA-N. The full InChI is InChI=1S/C27H36FNO5/c1-4-11-29-26(33)19-14-18(6-3)24(20(15-30)25(19)27(29)34)23(32)10-7-16(5-2)12-17-8-9-22(31)21(28)13-17/h8-9,12-13,19-20,23,25,30-32H,4-7,10-11,14-15H2,1-3H3/b16-12+/t19-,20+,23-,25-/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 473.59 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23776386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).