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

C26H34FNO6 — CID 23805461

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)CC)[C@@H]2CO)C1=O
InChIInChI=1S/C26H34FNO6/c1-3-9-28-25(33)18-12-17(13-29)23(19(14-30)24(18)26(28)34)22(32)8-5-15(4-2)10-16-6-7-21(31)20(27)11-16/h6-7,10-11,18-19,22,24,29-32H,3-5,8-9,12-14H2,1-2H3/b15-10+/t18-,19+,22-,24-/m1/s1
InChIKeyWKIRPBDWKIXWQC-IBLXGHPCSA-N
MW475.56 g/mol
LogP2.78
Rot. Bonds10

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

(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23805461) has the molecular formula C26H34FNO6 and a molecular weight of 475.56 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-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]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23805461
Molecular FormulaC26H34FNO6
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)CC)[C@@H]2CO)C1=O
InChIInChI=1S/C26H34FNO6/c1-3-9-28-25(33)18-12-17(13-29)23(19(14-30)24(18)26(28)34)22(32)8-5-15(4-2)10-16-6-7-21(31)20(27)11-16/h6-7,10-11,18-19,22,24,29-32H,3-5,8-9,12-14H2,1-2H3/b15-10+/t18-,19+,22-,24-/m1/s1
InChIKeyWKIRPBDWKIXWQC-IBLXGHPCSA-N
XLogP2.78
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-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]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23805461) is (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-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]-4,6-bis(hydroxymethyl)-2-propyl-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]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(CO)=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)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WKIRPBDWKIXWQC-IBLXGHPCSA-N. The full InChI is InChI=1S/C26H34FNO6/c1-3-9-28-25(33)18-12-17(13-29)23(19(14-30)24(18)26(28)34)22(32)8-5-15(4-2)10-16-6-7-21(31)20(27)11-16/h6-7,10-11,18-19,22,24,29-32H,3-5,8-9,12-14H2,1-2H3/b15-10+/t18-,19+,22-,24-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyhexyl]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 475.56 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 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]-4,6-bis(hydroxymethyl)-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23805461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).