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

C29H47NO8Si — CID 134969703

IUPACtert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)[C@@H]1C2CO[C@H](O2)C(OCc2ccccc2)C1O
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)22-21-17-35-26(36-21)25(24(22)32)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+/m0/s1
InChIKeyVGXUBDLPMWVSJF-ZKYQEWBHSA-N
MW565.78 g/mol
LogP4.06
Rot. Bonds7

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

tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 134969703) has the molecular formula C29H47NO8Si and a molecular weight of 565.78 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID134969703
Molecular FormulaC29H47NO8Si
Molecular Weight565.78 g/mol
Exact Mass565.31
IUPAC Nametert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)[C@@H]1C2CO[C@H](O2)C(OCc2ccccc2)C1O
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)22-21-17-35-26(36-21)25(24(22)32)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+/m0/s1
InChIKeyVGXUBDLPMWVSJF-ZKYQEWBHSA-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'}

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Related Compounds

benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
benzyl (5S)-2-hydroxy-6-(2-methyl-1,3-dioxolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 134939397
tert-butyl (2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134962764
tert-butyl (2S,4S)-4-hydroxy-2-[(R)-hydroxy-[(3S,6R)-2-(hydroxymethyl)-6-methoxy-3-phenylmethoxy-3,6-dihydro-2H-pyran-5-yl]methyl]pyrrolidine-1-carboxylate
CID 134969721
tert-butyl (4R)-4-[hydroxy-[(2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-en-4-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969789
tert-butyl (4S)-4-[(2E)-2-[(2R,4S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969916
tert-butyl (4R)-4-[(S)-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001557
tert-butyl (2S,3R,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135011741
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301085
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2R,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301086
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(R)-hydroxy-[(2S,5R)-2-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 137301087

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate (CID 134969703) is tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-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]1C(O)[C@@H]1C2CO[C@H](O2)C(OCc2ccccc2)C1O.
What is the InChIKey of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VGXUBDLPMWVSJF-ZKYQEWBHSA-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)22-21-17-35-26(36-21)25(24(22)32)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+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-[(2S,5R)-3-hydroxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134969703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).