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

C30H34FNO6 — CID 23747182

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C30H34FNO6/c1-3-18(13-19-10-11-25(34)24(31)14-19)9-12-26(35)27-20(17-38-21-7-5-4-6-8-21)15-22-28(23(27)16-33)30(37)32(2)29(22)36/h4-8,10-11,13-14,22-23,26,28,33-35H,3,9,12,15-17H2,1-2H3/b18-13+/t22-,23+,26-,28-/m1/s1
InChIKeyQQPALQIZBBPEAE-BNZZEBJASA-N
MW523.60 g/mol
LogP4.08
Rot. Bonds10

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

(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23747182) has the molecular formula C30H34FNO6 and a molecular weight of 523.60 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23747182
Molecular FormulaC30H34FNO6
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C30H34FNO6/c1-3-18(13-19-10-11-25(34)24(31)14-19)9-12-26(35)27-20(17-38-21-7-5-4-6-8-21)15-22-28(23(27)16-33)30(37)32(2)29(22)36/h4-8,10-11,13-14,22-23,26,28,33-35H,3,9,12,15-17H2,1-2H3/b18-13+/t22-,23+,26-,28-/m1/s1
InChIKeyQQPALQIZBBPEAE-BNZZEBJASA-N
XLogP4.08
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

6-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23834256
(3aS,4R,7aR)-5-[(E,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918423
[3-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23918426
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890401
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805564
(3aS,4R,7aR)-5-[(1R,4E)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-2-cyclohexyl-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946403
[3-[(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23946389
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890341
(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
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890407
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890406
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805347

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23747182) is (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QQPALQIZBBPEAE-BNZZEBJASA-N. The full InChI is InChI=1S/C30H34FNO6/c1-3-18(13-19-10-11-25(34)24(31)14-19)9-12-26(35)27-20(17-38-21-7-5-4-6-8-21)15-22-28(23(27)16-33)30(37)32(2)29(22)36/h4-8,10-11,13-14,22-23,26,28,33-35H,3,9,12,15-17H2,1-2H3/b18-13+/t22-,23+,26-,28-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 523.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4-(hydroxymethyl)-2-methyl-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23747182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).