(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C30H34FNO5 — CID 23776402

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C30H34FNO5/c1-3-7-21-16-22-28(30(37)32(2)29(22)36)23(17-33)27(21)26(35)13-11-20(19-8-5-4-6-9-19)14-18-10-12-25(34)24(31)15-18/h4-6,8-10,12,14-15,22-23,26,28,33-35H,3,7,11,13,16-17H2,1-2H3/b20-14-/t22-,23+,26-,28-/m1/s1
InChIKeyTUNKPZMWCOXSMY-YROWASIUSA-N
MW507.60 g/mol
LogP4.55
Rot. Bonds9

About (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23776402) has the molecular formula C30H34FNO5 and a molecular weight of 507.60 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23776402
Molecular FormulaC30H34FNO5
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C30H34FNO5/c1-3-7-21-16-22-28(30(37)32(2)29(22)36)23(17-33)27(21)26(35)13-11-20(19-8-5-4-6-9-19)14-18-10-12-25(34)24(31)15-18/h4-6,8-10,12,14-15,22-23,26,28,33-35H,3,7,11,13,16-17H2,1-2H3/b20-14-/t22-,23+,26-,28-/m1/s1
InChIKeyTUNKPZMWCOXSMY-YROWASIUSA-N
XLogP4.55
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.55
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23776402) is (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCC1=C([C@H](O)CC/C(=C/c2ccc(O)c(F)c2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is TUNKPZMWCOXSMY-YROWASIUSA-N. The full InChI is InChI=1S/C30H34FNO5/c1-3-7-21-16-22-28(30(37)32(2)29(22)36)23(17-33)27(21)26(35)13-11-20(19-8-5-4-6-9-19)14-18-10-12-25(34)24(31)15-18/h4-6,8-10,12,14-15,22-23,26,28,33-35H,3,7,11,13,16-17H2,1-2H3/b20-14-/t22-,23+,26-,28-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 507.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-methyl-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23776402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).