(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C24H32N2O5SSi — CID 58746126

IUPAC(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12OC(CCO[Si](C)(C)C(C)(C)C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc4ncsc4c3)C(=O)[C@@H]12
InChIInChI=1S/C24H32N2O5SSi/c1-22(2,3)33(5,6)30-10-9-24-12-17(27)23(4,31-24)18-19(24)21(29)26(20(18)28)14-7-8-15-16(11-14)32-13-25-15/h7-8,11,13,17-19,27H,9-10,12H2,1-6H3/t17-,18-,19+,23?,24?/m1/s1
InChIKeyOGRUNHHMWVTHKJ-RCDGMEKDSA-N
MW488.68 g/mol
LogP4.11
Rot. Bonds5

About (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58746126) has the molecular formula C24H32N2O5SSi and a molecular weight of 488.68 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58746126
Molecular FormulaC24H32N2O5SSi
Molecular Weight488.68 g/mol
Exact Mass488.18
IUPAC Name(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12OC(CCO[Si](C)(C)C(C)(C)C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc4ncsc4c3)C(=O)[C@@H]12
InChIInChI=1S/C24H32N2O5SSi/c1-22(2,3)33(5,6)30-10-9-24-12-17(27)23(4,31-24)18-19(24)21(29)26(20(18)28)14-7-8-15-16(11-14)32-13-25-15/h7-8,11,13,17-19,27H,9-10,12H2,1-6H3/t17-,18-,19+,23?,24?/m1/s1
InChIKeyOGRUNHHMWVTHKJ-RCDGMEKDSA-N
XLogP4.11
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58746126) is (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC12OC(CCO[Si](C)(C)C(C)(C)C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc4ncsc4c3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OGRUNHHMWVTHKJ-RCDGMEKDSA-N. The full InChI is InChI=1S/C24H32N2O5SSi/c1-22(2,3)33(5,6)30-10-9-24-12-17(27)23(4,31-24)18-19(24)21(29)26(20(18)28)14-7-8-15-16(11-14)32-13-25-15/h7-8,11,13,17-19,27H,9-10,12H2,1-6H3/t17-,18-,19+,23?,24?/m1/s1.
What are the key properties of (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 488.68 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-(1,3-benzothiazol-6-yl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58746126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).