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

C36H44FNO8 — CID 23834256

IUPAC6-[(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
SMILESCCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C36H44FNO8/c1-2-9-23(18-24-14-15-30(40)29(37)19-24)13-16-31(41)33-25(22-46-26-10-5-3-6-11-26)20-27-34(28(33)21-39)36(45)38(35(27)44)17-8-4-7-12-32(42)43/h3,5-6,10-11,14-15,18-19,27-28,31,34,39-41H,2,4,7-9,12-13,16-17,20-22H2,1H3,(H,42,43)/b23-18+/t27-,28+,31-,34-/m1/s1
InChIKeyYVHMFMXFXJYLNQ-SJWSHXIASA-N
MW637.75 g/mol
LogP5.49
Rot. Bonds17

About 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

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 (PubChem CID 23834256) has the molecular formula C36H44FNO8 and a molecular weight of 637.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID23834256
Molecular FormulaC36H44FNO8
Molecular Weight637.75 g/mol
Exact Mass637.31
IUPAC Name6-[(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
SMILESCCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C36H44FNO8/c1-2-9-23(18-24-14-15-30(40)29(37)19-24)13-16-31(41)33-25(22-46-26-10-5-3-6-11-26)20-27-34(28(33)21-39)36(45)38(35(27)44)17-8-4-7-12-32(42)43/h3,5-6,10-11,14-15,18-19,27-28,31,34,39-41H,2,4,7-9,12-13,16-17,20-22H2,1H3,(H,42,43)/b23-18+/t27-,28+,31-,34-/m1/s1
InChIKeyYVHMFMXFXJYLNQ-SJWSHXIASA-N
XLogP5.49
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of 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?
The InChIKey is YVHMFMXFXJYLNQ-SJWSHXIASA-N. The full InChI is InChI=1S/C36H44FNO8/c1-2-9-23(18-24-14-15-30(40)29(37)19-24)13-16-31(41)33-25(22-46-26-10-5-3-6-11-26)20-27-34(28(33)21-39)36(45)38(35(27)44)17-8-4-7-12-32(42)43/h3,5-6,10-11,14-15,18-19,27-28,31,34,39-41H,2,4,7-9,12-13,16-17,20-22H2,1H3,(H,42,43)/b23-18+/t27-,28+,31-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 637.75 g/mol, XLogP of 5.49, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23834256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).