benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate

C50H55NO9 — CID 167440057

IUPACbenzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C50H55NO9/c1-50(2,3)48-51(49(53)58-34-40-27-17-8-18-28-40)41(47(52)60-48)29-42-44(55-31-37-21-11-5-12-22-37)46(57-33-39-25-15-7-16-26-39)45(56-32-38-23-13-6-14-24-38)43(59-42)35-54-30-36-19-9-4-10-20-36/h4-28,41-46,48H,29-35H2,1-3H3/t41-,42+,43+,44-,45+,46+,48-/m0/s1
InChIKeyDWGPFJVSYYDDCL-BAHSTBOKSA-N
MW813.99 g/mol
LogP9.05
Rot. Bonds17

About benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 167440057) has the molecular formula C50H55NO9 and a molecular weight of 813.99 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID167440057
Molecular FormulaC50H55NO9
Molecular Weight813.99 g/mol
Exact Mass813.39
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C50H55NO9/c1-50(2,3)48-51(49(53)58-34-40-27-17-8-18-28-40)41(47(52)60-48)29-42-44(55-31-37-21-11-5-12-22-37)46(57-33-39-25-15-7-16-26-39)45(56-32-38-23-13-6-14-24-38)43(59-42)35-54-30-36-19-9-4-10-20-36/h4-28,41-46,48H,29-35H2,1-3H3/t41-,42+,43+,44-,45+,46+,48-/m0/s1
InChIKeyDWGPFJVSYYDDCL-BAHSTBOKSA-N
XLogP9.05
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 167440057) is benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)[C@@H]1OC(=O)[C@H](C[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DWGPFJVSYYDDCL-BAHSTBOKSA-N. The full InChI is InChI=1S/C50H55NO9/c1-50(2,3)48-51(49(53)58-34-40-27-17-8-18-28-40)41(47(52)60-48)29-42-44(55-31-37-21-11-5-12-22-37)46(57-33-39-25-15-7-16-26-39)45(56-32-38-23-13-6-14-24-38)43(59-42)35-54-30-36-19-9-4-10-20-36/h4-28,41-46,48H,29-35H2,1-3H3/t41-,42+,43+,44-,45+,46+,48-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 813.99 g/mol, XLogP of 9.05, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-5-oxo-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167440057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).