(5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane

C45H53N3O4Si — CID 139091526

IUPAC(5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1Cc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.CCOCC
InChIInChI=1S/C41H43N3O3Si.C4H10O/c1-40(2,3)48(4,5)47-27-29-26-34-37(36-35(29)38(45)44(39(36)46)33-24-16-9-17-25-33)42-28-43(34)41(30-18-10-6-11-19-30,31-20-12-7-13-21-31)32-22-14-8-15-23-32;1-3-5-4-2/h6-25,28-29,35-36H,26-27H2,1-5H3;3-4H2,1-2H3/t29-,35+,36+;/m1./s1
InChIKeySTFPRJHGJMMXDQ-CMUQDFSQSA-N
MW728.02 g/mol
LogP9.23
Rot. Bonds10

About (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane

(5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane (PubChem CID 139091526) has the molecular formula C45H53N3O4Si and a molecular weight of 728.02 g/mol. Its IUPAC name is (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane.

Molecular Properties

Compound Name(5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane
PubChem CID139091526
Molecular FormulaC45H53N3O4Si
Molecular Weight728.02 g/mol
Exact Mass727.38
IUPAC Name(5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1Cc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.CCOCC
InChIInChI=1S/C41H43N3O3Si.C4H10O/c1-40(2,3)48(4,5)47-27-29-26-34-37(36-35(29)38(45)44(39(36)46)33-24-16-9-17-25-33)42-28-43(34)41(30-18-10-6-11-19-30,31-20-12-7-13-21-31)32-22-14-8-15-23-32;1-3-5-4-2/h6-25,28-29,35-36H,26-27H2,1-5H3;3-4H2,1-2H3/t29-,35+,36+;/m1./s1
InChIKeySTFPRJHGJMMXDQ-CMUQDFSQSA-N
XLogP9.23
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.02
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane?
The IUPAC name of (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane (CID 139091526) is (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane.
What is the SMILES notation for (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane?
The canonical SMILES for (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane is CC(C)(C)[Si](C)(C)OC[C@H]1Cc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.CCOCC.
What is the InChIKey of (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane?
The InChIKey is STFPRJHGJMMXDQ-CMUQDFSQSA-N. The full InChI is InChI=1S/C41H43N3O3Si.C4H10O/c1-40(2,3)48(4,5)47-27-29-26-34-37(36-35(29)38(45)44(39(36)46)33-24-16-9-17-25-33)42-28-43(34)41(30-18-10-6-11-19-30,31-20-12-7-13-21-31)32-22-14-8-15-23-32;1-3-5-4-2/h6-25,28-29,35-36H,26-27H2,1-5H3;3-4H2,1-2H3/t29-,35+,36+;/m1./s1.
What are the key properties of (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane?
(5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane has a molecular weight of 728.02 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-phenyl-3-trityl-4,5,5a,8a-tetrahydropyrrolo[3,4-e]benzimidazole-6,8-dione;ethoxyethane is sourced from PubChem (CID 139091526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).