(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H31NO5 — CID 23863275

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C27H31NO5/c1-33-17-20-14-21-25(27(32)28(26(21)31)15-19-10-6-3-7-11-19)22(16-29)24(20)23(30)13-12-18-8-4-2-5-9-18/h2-11,21-23,25,29-30H,12-17H2,1H3/t21-,22+,23-,25-/m1/s1
InChIKeyNKKBRTLAZBSNKY-STAYPELNSA-N
MW449.55 g/mol
LogP2.74
Rot. Bonds9

About (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23863275) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23863275
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C27H31NO5/c1-33-17-20-14-21-25(27(32)28(26(21)31)15-19-10-6-3-7-11-19)22(16-29)24(20)23(30)13-12-18-8-4-2-5-9-18/h2-11,21-23,25,29-30H,12-17H2,1H3/t21-,22+,23-,25-/m1/s1
InChIKeyNKKBRTLAZBSNKY-STAYPELNSA-N
XLogP2.74
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23863275) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NKKBRTLAZBSNKY-STAYPELNSA-N. The full InChI is InChI=1S/C27H31NO5/c1-33-17-20-14-21-25(27(32)28(26(21)31)15-19-10-6-3-7-11-19)22(16-29)24(20)23(30)13-12-18-8-4-2-5-9-18/h2-11,21-23,25,29-30H,12-17H2,1H3/t21-,22+,23-,25-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[(1R)-1-hydroxy-3-phenylpropyl]-6-(methoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23863275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).