tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate

C29H47NO8Si — CID 10603042

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]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](O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H47NO8Si/c1-28(2,3)37-27(33)30-15-19(38-39(7,8)29(4,5)6)14-20(30)23(31)22-24(32)21-17-35-26(36-21)25(22)34-16-18-12-10-9-11-13-18/h9-13,19-26,31-32H,14-17H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26-/m1/s1
InChIKeyJFLUZICCMZCWQI-XHGRUUOTSA-N
MW565.78 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 10603042) has the molecular formula C29H47NO8Si and a molecular weight of 565.78 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID10603042
Molecular FormulaC29H47NO8Si
Molecular Weight565.78 g/mol
Exact Mass565.31
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]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](O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H47NO8Si/c1-28(2,3)37-27(33)30-15-19(38-39(7,8)29(4,5)6)14-20(30)23(31)22-24(32)21-17-35-26(36-21)25(22)34-16-18-12-10-9-11-13-18/h9-13,19-26,31-32H,14-17H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26-/m1/s1
InChIKeyJFLUZICCMZCWQI-XHGRUUOTSA-N
XLogP4.06
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]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-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate (CID 10603042) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]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](O)[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JFLUZICCMZCWQI-XHGRUUOTSA-N. The full InChI is InChI=1S/C29H47NO8Si/c1-28(2,3)37-27(33)30-15-19(38-39(7,8)29(4,5)6)14-20(30)23(31)22-24(32)21-17-35-26(36-21)25(22)34-16-18-12-10-9-11-13-18/h9-13,19-26,31-32H,14-17H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 565.78 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 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-[(R)-hydroxy-[(1R,2S,3S,4R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10603042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).