(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

C30H40FNO5 — CID 23890401

IUPAC(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
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H40FNO5/c1-3-18(14-19-11-12-25(34)24(31)15-19)10-13-26(35)27-20(4-2)16-22-28(23(27)17-33)30(37)32(29(22)36)21-8-6-5-7-9-21/h11-12,14-15,21-23,26,28,33-35H,3-10,13,16-17H2,1-2H3/b18-14+/t22-,23+,26-,28-/m1/s1
InChIKeyBTIQFNDRGSGAJC-BTFRTZSNSA-N
MW513.65 g/mol
LogP5.12
Rot. Bonds9

About (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

(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 (PubChem CID 23890401) has the molecular formula C30H40FNO5 and a molecular weight of 513.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23890401
Molecular FormulaC30H40FNO5
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name(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
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C30H40FNO5/c1-3-18(14-19-11-12-25(34)24(31)15-19)10-13-26(35)27-20(4-2)16-22-28(23(27)17-33)30(37)32(29(22)36)21-8-6-5-7-9-21/h11-12,14-15,21-23,26,28,33-35H,3-10,13,16-17H2,1-2H3/b18-14+/t22-,23+,26-,28-/m1/s1
InChIKeyBTIQFNDRGSGAJC-BTFRTZSNSA-N
XLogP5.12
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.12
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)CC)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is BTIQFNDRGSGAJC-BTFRTZSNSA-N. The full InChI is InChI=1S/C30H40FNO5/c1-3-18(14-19-11-12-25(34)24(31)15-19)10-13-26(35)27-20(4-2)16-22-28(23(27)17-33)30(37)32(29(22)36)21-8-6-5-7-9-21/h11-12,14-15,21-23,26,28,33-35H,3-10,13,16-17H2,1-2H3/b18-14+/t22-,23+,26-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.65 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23890401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).