(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C32H37FN2O6 — CID 135787281

IUPAC(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)[C@@H]2CO)C(=O)N1C1CCCCC1
InChIInChI=1S/C32H37FN2O6/c33-25-15-19(9-11-27(25)38)14-20(26-8-4-5-13-34-26)10-12-28(39)29-21(17-36)16-23-30(24(29)18-37)32(41)35(31(23)40)22-6-2-1-3-7-22/h4-5,8-9,11,13-15,22-24,28,30,36-39H,1-3,6-7,10,12,16-18H2/b20-14-/t23-,24+,28-,30-/m1/s1
InChIKeyJXJZEBGEULCGBY-PVFXULJWSA-N
MW564.65 g/mol
LogP3.84
Rot. Bonds9

About (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135787281) has the molecular formula C32H37FN2O6 and a molecular weight of 564.65 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135787281
Molecular FormulaC32H37FN2O6
Molecular Weight564.65 g/mol
Exact Mass564.26
IUPAC Name(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)[C@@H]2CO)C(=O)N1C1CCCCC1
InChIInChI=1S/C32H37FN2O6/c33-25-15-19(9-11-27(25)38)14-20(26-8-4-5-13-34-26)10-12-28(39)29-21(17-36)16-23-30(24(29)18-37)32(41)35(31(23)40)22-6-2-1-3-7-22/h4-5,8-9,11,13-15,22-24,28,30,36-39H,1-3,6-7,10,12,16-18H2/b20-14-/t23-,24+,28-,30-/m1/s1
InChIKeyJXJZEBGEULCGBY-PVFXULJWSA-N
XLogP3.84
TPSA131.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135787281) is (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)[C@@H]2CO)C(=O)N1C1CCCCC1.
What is the InChIKey of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JXJZEBGEULCGBY-PVFXULJWSA-N. The full InChI is InChI=1S/C32H37FN2O6/c33-25-15-19(9-11-27(25)38)14-20(26-8-4-5-13-34-26)10-12-28(39)29-21(17-36)16-23-30(24(29)18-37)32(41)35(31(23)40)22-6-2-1-3-7-22/h4-5,8-9,11,13-15,22-24,28,30,36-39H,1-3,6-7,10,12,16-18H2/b20-14-/t23-,24+,28-,30-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 564.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-cyclohexyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135787281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).