(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C47H57NO6SSi — CID 23862551

IUPAC(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C47H57NO6SSi/c1-7-15-33(26-34-24-31(2)44(51)32(3)25-34)21-22-41(50)42-35(27-39-43(40(42)29-49)46(53)48(45(39)52)28-36-16-14-23-55-36)30-54-56(47(4,5)6,37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-14,16-20,23-26,39-41,43,49-51H,7,15,21-22,27-30H2,1-6H3/b33-26+/t39-,40+,41-,43-/m1/s1
InChIKeyCNAASYZPIBPMEB-KAFNPJFPSA-N
MW792.13 g/mol
LogP8.08
Rot. Bonds15

About (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23862551) has the molecular formula C47H57NO6SSi and a molecular weight of 792.13 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23862551
Molecular FormulaC47H57NO6SSi
Molecular Weight792.13 g/mol
Exact Mass791.37
IUPAC Name(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C47H57NO6SSi/c1-7-15-33(26-34-24-31(2)44(51)32(3)25-34)21-22-41(50)42-35(27-39-43(40(42)29-49)46(53)48(45(39)52)28-36-16-14-23-55-36)30-54-56(47(4,5)6,37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-14,16-20,23-26,39-41,43,49-51H,7,15,21-22,27-30H2,1-6H3/b33-26+/t39-,40+,41-,43-/m1/s1
InChIKeyCNAASYZPIBPMEB-KAFNPJFPSA-N
XLogP8.08
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.13
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23862551) is (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@@H](O)C1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CNAASYZPIBPMEB-KAFNPJFPSA-N. The full InChI is InChI=1S/C47H57NO6SSi/c1-7-15-33(26-34-24-31(2)44(51)32(3)25-34)21-22-41(50)42-35(27-39-43(40(42)29-49)46(53)48(45(39)52)28-36-16-14-23-55-36)30-54-56(47(4,5)6,37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-14,16-20,23-26,39-41,43,49-51H,7,15,21-22,27-30H2,1-6H3/b33-26+/t39-,40+,41-,43-/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 792.13 g/mol, XLogP of 8.08, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23862551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).