tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate

C32H51NO8Si — CID 10698912

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H]1OC(C)(C)O[C@@H]2[C@H]1[C@@H](OCc1ccccc1)[C@@H]1OC[C@H]2O1
InChIInChI=1S/C32H51NO8Si/c1-30(2,3)40-29(34)33-17-21(41-42(9,10)31(4,5)6)16-22(33)25-24-26(39-32(7,8)38-25)23-19-36-28(37-23)27(24)35-18-20-14-12-11-13-15-20/h11-15,21-28H,16-19H2,1-10H3/t21-,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKeyVBIYZABVKHCHDZ-CCDATYBZSA-N
MW605.85 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate (PubChem CID 10698912) has the molecular formula C32H51NO8Si and a molecular weight of 605.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate
PubChem CID10698912
Molecular FormulaC32H51NO8Si
Molecular Weight605.85 g/mol
Exact Mass605.34
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H]1OC(C)(C)O[C@@H]2[C@H]1[C@@H](OCc1ccccc1)[C@@H]1OC[C@H]2O1
InChIInChI=1S/C32H51NO8Si/c1-30(2,3)40-29(34)33-17-21(41-42(9,10)31(4,5)6)16-22(33)25-24-26(39-32(7,8)38-25)23-19-36-28(37-23)27(24)35-18-20-14-12-11-13-15-20/h11-15,21-28H,16-19H2,1-10H3/t21-,22+,23-,24+,25+,26+,27-,28-/m1/s1
InChIKeyVBIYZABVKHCHDZ-CCDATYBZSA-N
XLogP5.86
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.85
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate (CID 10698912) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@@H]1OC(C)(C)O[C@@H]2[C@H]1[C@@H](OCc1ccccc1)[C@@H]1OC[C@H]2O1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is VBIYZABVKHCHDZ-CCDATYBZSA-N. The full InChI is InChI=1S/C32H51NO8Si/c1-30(2,3)40-29(34)33-17-21(41-42(9,10)31(4,5)6)16-22(33)25-24-26(39-32(7,8)38-25)23-19-36-28(37-23)27(24)35-18-20-14-12-11-13-15-20/h11-15,21-28H,16-19H2,1-10H3/t21-,22+,23-,24+,25+,26+,27-,28-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 605.85 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2R,6R,7S,8R,9R)-4,4-dimethyl-8-phenylmethoxy-3,5,10,12-tetraoxatricyclo[7.2.1.02,7]dodecan-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10698912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).