(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H43NO5Si — CID 6710216

IUPAC(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C(O)CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C28H43NO5Si/c1-17(2)35(18(3)4,19(5)6)34-16-24(31)25-20(7)13-22-26(23(25)15-30)28(33)29(27(22)32)14-21-11-9-8-10-12-21/h8-12,17-19,22-24,26,30-31H,13-16H2,1-7H3/t22-,23+,24?,26-/m1/s1
InChIKeyRAOPGSLUGIPNKO-SVDLFDKWSA-N
MW501.74 g/mol
LogP4.67
Rot. Bonds10

About (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6710216) has the molecular formula C28H43NO5Si and a molecular weight of 501.74 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6710216
Molecular FormulaC28H43NO5Si
Molecular Weight501.74 g/mol
Exact Mass501.29
IUPAC Name(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C(C(O)CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C28H43NO5Si/c1-17(2)35(18(3)4,19(5)6)34-16-24(31)25-20(7)13-22-26(23(25)15-30)28(33)29(27(22)32)14-21-11-9-8-10-12-21/h8-12,17-19,22-24,26,30-31H,13-16H2,1-7H3/t22-,23+,24?,26-/m1/s1
InChIKeyRAOPGSLUGIPNKO-SVDLFDKWSA-N
XLogP4.67
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.74
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6710216) is (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=C(C(O)CO[Si](C(C)C)(C(C)C)C(C)C)[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-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RAOPGSLUGIPNKO-SVDLFDKWSA-N. The full InChI is InChI=1S/C28H43NO5Si/c1-17(2)35(18(3)4,19(5)6)34-16-24(31)25-20(7)13-22-26(23(25)15-30)28(33)29(27(22)32)14-21-11-9-8-10-12-21/h8-12,17-19,22-24,26,30-31H,13-16H2,1-7H3/t22-,23+,24?,26-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-benzyl-4-(hydroxymethyl)-5-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 501.74 g/mol, XLogP of 4.67, 10 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-[1-hydroxy-2-tri(propan-2-yl)silyloxyethyl]-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6710216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).