(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C40H46N2O6 — CID 23918301

IUPAC(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C40H46N2O6/c1-27(22-29-12-8-9-15-35(29)44)16-17-36(45)37-30(26-48-32-13-6-3-7-14-32)23-33-38(34(37)25-43)40(47)42(39(33)46)31-18-20-41(21-19-31)24-28-10-4-2-5-11-28/h2-15,22,31,33-34,36,38,43-45H,16-21,23-26H2,1H3/b27-22+/t33-,34+,36-,38-/m1/s1
InChIKeyMZMWFYRLYNKXDV-VGBMVVJXSA-N
MW650.82 g/mol
LogP5.59
Rot. Bonds12

About (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918301) has the molecular formula C40H46N2O6 and a molecular weight of 650.82 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23918301
Molecular FormulaC40H46N2O6
Molecular Weight650.82 g/mol
Exact Mass650.34
IUPAC Name(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C40H46N2O6/c1-27(22-29-12-8-9-15-35(29)44)16-17-36(45)37-30(26-48-32-13-6-3-7-14-32)23-33-38(34(37)25-43)40(47)42(39(33)46)31-18-20-41(21-19-31)24-28-10-4-2-5-11-28/h2-15,22,31,33-34,36,38,43-45H,16-21,23-26H2,1H3/b27-22+/t33-,34+,36-,38-/m1/s1
InChIKeyMZMWFYRLYNKXDV-VGBMVVJXSA-N
XLogP5.59
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.59
H-Bond Donors ≤ 53
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-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918301) is (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MZMWFYRLYNKXDV-VGBMVVJXSA-N. The full InChI is InChI=1S/C40H46N2O6/c1-27(22-29-12-8-9-15-35(29)44)16-17-36(45)37-30(26-48-32-13-6-3-7-14-32)23-33-38(34(37)25-43)40(47)42(39(33)46)31-18-20-41(21-19-31)24-28-10-4-2-5-11-28/h2-15,22,31,33-34,36,38,43-45H,16-21,23-26H2,1H3/b27-22+/t33-,34+,36-,38-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 650.82 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(E,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).