tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C39H51NO8 — CID 134866283

IUPACtert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2O)COC1(C)C
InChIInChI=1S/C39H51NO8/c1-38(2,3)48-37(42)40-31(26-46-39(40,4)5)21-22-32-34(41)36(45-25-30-19-13-8-14-20-30)35(44-24-29-17-11-7-12-18-29)33(47-32)27-43-23-28-15-9-6-10-16-28/h6-20,31-36,41H,21-27H2,1-5H3/t31-,32-,33?,34?,35+,36?/m0/s1
InChIKeyDDMYEZYZPOHNBF-NXMLFBTGSA-N
MW661.84 g/mol
LogP6.65
Rot. Bonds13

About tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134866283) has the molecular formula C39H51NO8 and a molecular weight of 661.84 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134866283
Molecular FormulaC39H51NO8
Molecular Weight661.84 g/mol
Exact Mass661.36
IUPAC Nametert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2O)COC1(C)C
InChIInChI=1S/C39H51NO8/c1-38(2,3)48-37(42)40-31(26-46-39(40,4)5)21-22-32-34(41)36(45-25-30-19-13-8-14-20-30)35(44-24-29-17-11-7-12-18-29)33(47-32)27-43-23-28-15-9-6-10-16-28/h6-20,31-36,41H,21-27H2,1-5H3/t31-,32-,33?,34?,35+,36?/m0/s1
InChIKeyDDMYEZYZPOHNBF-NXMLFBTGSA-N
XLogP6.65
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134866283) is tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2O)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DDMYEZYZPOHNBF-NXMLFBTGSA-N. The full InChI is InChI=1S/C39H51NO8/c1-38(2,3)48-37(42)40-31(26-46-39(40,4)5)21-22-32-34(41)36(45-25-30-19-13-8-14-20-30)35(44-24-29-17-11-7-12-18-29)33(47-32)27-43-23-28-15-9-6-10-16-28/h6-20,31-36,41H,21-27H2,1-5H3/t31-,32-,33?,34?,35+,36?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 661.84 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-[(2S,5R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134866283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).