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

C43H49NO8 — CID 167440064

IUPACbenzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1O[C@@H](C[C@H]2C(=O)O[C@@H](C(C)(C)C)N2C(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C43H49NO8/c1-30-37(47-26-31-17-9-5-10-18-31)39(49-28-33-21-13-7-14-22-33)38(48-27-32-19-11-6-12-20-32)36(51-30)25-35-40(45)52-41(43(2,3)4)44(35)42(46)50-29-34-23-15-8-16-24-34/h5-24,30,35-39,41H,25-29H2,1-4H3/t30-,35-,36-,37-,38-,39+,41-/m0/s1
InChIKeyAYUXJQGYGKKDIX-LYPXCUMSSA-N
MW707.86 g/mol
LogP7.86
Rot. Bonds13

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

benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 167440064) has the molecular formula C43H49NO8 and a molecular weight of 707.86 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID167440064
Molecular FormulaC43H49NO8
Molecular Weight707.86 g/mol
Exact Mass707.35
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1O[C@@H](C[C@H]2C(=O)O[C@@H](C(C)(C)C)N2C(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C43H49NO8/c1-30-37(47-26-31-17-9-5-10-18-31)39(49-28-33-21-13-7-14-22-33)38(48-27-32-19-11-6-12-20-32)36(51-30)25-35-40(45)52-41(43(2,3)4)44(35)42(46)50-29-34-23-15-8-16-24-34/h5-24,30,35-39,41H,25-29H2,1-4H3/t30-,35-,36-,37-,38-,39+,41-/m0/s1
InChIKeyAYUXJQGYGKKDIX-LYPXCUMSSA-N
XLogP7.86
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-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-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 167440064) is benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is C[C@@H]1O[C@@H](C[C@H]2C(=O)O[C@@H](C(C)(C)C)N2C(=O)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is AYUXJQGYGKKDIX-LYPXCUMSSA-N. The full InChI is InChI=1S/C43H49NO8/c1-30-37(47-26-31-17-9-5-10-18-31)39(49-28-33-21-13-7-14-22-33)38(48-27-32-19-11-6-12-20-32)36(51-30)25-35-40(45)52-41(43(2,3)4)44(35)42(46)50-29-34-23-15-8-16-24-34/h5-24,30,35-39,41H,25-29H2,1-4H3/t30-,35-,36-,37-,38-,39+,41-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 707.86 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-[[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167440064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).