2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate

C34H57NO10Si2 — CID 71814517

IUPAC2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](O[C@@H]3C[C@@H](C(=O)OCc4ccccc4)N(C(=O)OC(C)(C)C)C3)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C34H57NO10Si2/c1-21(2)46(22(3)4)40-20-28-30(44-47(45-46,23(5)6)24(7)8)29(36)32(42-28)41-26-17-27(35(18-26)33(38)43-34(9,10)11)31(37)39-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,32,36H,17-20H2,1-11H3/t26-,27+,28+,29-,30+,32+/m1/s1
InChIKeySVDDWHNEOUZGCV-VZEPEYMKSA-N
MW696.00 g/mol
LogP6.17
Rot. Bonds9

About 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 71814517) has the molecular formula C34H57NO10Si2 and a molecular weight of 696.00 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate
PubChem CID71814517
Molecular FormulaC34H57NO10Si2
Molecular Weight696.00 g/mol
Exact Mass695.35
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](O[C@@H]3C[C@@H](C(=O)OCc4ccccc4)N(C(=O)OC(C)(C)C)C3)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C34H57NO10Si2/c1-21(2)46(22(3)4)40-20-28-30(44-47(45-46,23(5)6)24(7)8)29(36)32(42-28)41-26-17-27(35(18-26)33(38)43-34(9,10)11)31(37)39-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,32,36H,17-20H2,1-11H3/t26-,27+,28+,29-,30+,32+/m1/s1
InChIKeySVDDWHNEOUZGCV-VZEPEYMKSA-N
XLogP6.17
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.00
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate (CID 71814517) is 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](O[C@@H]3C[C@@H](C(=O)OCc4ccccc4)N(C(=O)OC(C)(C)C)C3)[C@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is SVDDWHNEOUZGCV-VZEPEYMKSA-N. The full InChI is InChI=1S/C34H57NO10Si2/c1-21(2)46(22(3)4)40-20-28-30(44-47(45-46,23(5)6)24(7)8)29(36)32(42-28)41-26-17-27(35(18-26)33(38)43-34(9,10)11)31(37)39-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,32,36H,17-20H2,1-11H3/t26-,27+,28+,29-,30+,32+/m1/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 696.00 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(6aS,8S,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71814517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).