[(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C25H37NO8 — CID 101335745

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C25H37NO8/c1-15(27)26-18-19(28)20(34-23(30)25(5,6)7)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19-,20+,21+/m1/s1
InChIKeyPRKBOJPOXLVRNZ-XKRYSZRTSA-N
MW479.57 g/mol
LogP2.34
Rot. Bonds7

About [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101335745) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101335745
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C25H37NO8/c1-15(27)26-18-19(28)20(34-23(30)25(5,6)7)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19-,20+,21+/m1/s1
InChIKeyPRKBOJPOXLVRNZ-XKRYSZRTSA-N
XLogP2.34
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101335745) is [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PRKBOJPOXLVRNZ-XKRYSZRTSA-N. The full InChI is InChI=1S/C25H37NO8/c1-15(27)26-18-19(28)20(34-23(30)25(5,6)7)17(14-32-22(29)24(2,3)4)33-21(18)31-13-16-11-9-8-10-12-16/h8-12,17-21,28H,13-14H2,1-7H3,(H,26,27)/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 479.57 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3-(2,2-dimethylpropanoyloxy)-4-hydroxy-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101335745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).