tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

C25H46N2O6Si2 — CID 170851340

IUPACtert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2[C@H](C[C@H](C(C#N)=CO)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C25H46N2O6Si2/c1-16(2)34(17(3)4)30-15-22-23(32-35(33-34,18(5)6)19(7)8)12-21(20(13-26)14-28)27(22)24(29)31-25(9,10)11/h14,16-19,21-23,28H,12,15H2,1-11H3/t21-,22-,23+/m1/s1
InChIKeyDCLVZAUZCSHAKK-ZLNRFVROSA-N
MW526.82 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate

tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (PubChem CID 170851340) has the molecular formula C25H46N2O6Si2 and a molecular weight of 526.82 g/mol. Its IUPAC name is tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
PubChem CID170851340
Molecular FormulaC25H46N2O6Si2
Molecular Weight526.82 g/mol
Exact Mass526.29
IUPAC Nametert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2[C@H](C[C@H](C(C#N)=CO)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C25H46N2O6Si2/c1-16(2)34(17(3)4)30-15-22-23(32-35(33-34,18(5)6)19(7)8)12-21(20(13-26)14-28)27(22)24(29)31-25(9,10)11/h14,16-19,21-23,28H,12,15H2,1-11H3/t21-,22-,23+/m1/s1
InChIKeyDCLVZAUZCSHAKK-ZLNRFVROSA-N
XLogP6.29
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethylethyl (3aS,4S,6R,6aR)-4-((1Z)-1-cyano-2-hydroxyethenyl)-6-((((1,1-dimethylethyl)dimethylsilyl)oxy)methyl)tetrahydro-2,2-dimethyl-5H-1,3-dioxolo(4,5-c)pyrrole-5-carboxylate
CID 15511186
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-cyano-2-hydroxyethenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 69212232
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate
CID 134958996
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
CID 134958997
tert-butyl (6aR,8R,9aS)-8-[(Z)-1-cyano-2-hydroxyethenyl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate
CID 170851386
tert-butyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 18381376
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157972
tert-butyl (3aS,4S,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-hydroxyethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 173732370

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The IUPAC name of tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate (CID 170851340) is tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate.
What is the SMILES notation for tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The canonical SMILES for tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is CC(C)[Si]1(C(C)C)OC[C@@H]2[C@H](C[C@H](C(C#N)=CO)N2C(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
The InChIKey is DCLVZAUZCSHAKK-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H46N2O6Si2/c1-16(2)34(17(3)4)30-15-22-23(32-35(33-34,18(5)6)19(7)8)12-21(20(13-26)14-28)27(22)24(29)31-25(9,10)11/h14,16-19,21-23,28H,12,15H2,1-11H3/t21-,22-,23+/m1/s1.
What are the key properties of tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate?
tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate has a molecular weight of 526.82 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6aR,8R,9aS)-8-(1-cyano-2-hydroxyethenyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-[1,3,5,2,4]trioxadisilocino[7,6-b]pyrrole-7-carboxylate is sourced from PubChem (CID 170851340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).