[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate

C18H25NO5 — CID 66677372

IUPAC[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1COC(COC(C)=O)[C@@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-12-17(11-22-14(3)21)23-10-16(19-13(2)20)18(12)24-9-15-7-5-4-6-8-15/h4-8,12,16-18H,9-11H2,1-3H3,(H,19,20)/t12-,16?,17?,18-/m1/s1
InChIKeyOHEZOAATSRUCDC-YBPHZDCCSA-N
MW335.40 g/mol
LogP1.67
Rot. Bonds6

About [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate

[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 66677372) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID66677372
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1COC(COC(C)=O)[C@@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C18H25NO5/c1-12-17(11-22-14(3)21)23-10-16(19-13(2)20)18(12)24-9-15-7-5-4-6-8-15/h4-8,12,16-18H,9-11H2,1-3H3,(H,19,20)/t12-,16?,17?,18-/m1/s1
InChIKeyOHEZOAATSRUCDC-YBPHZDCCSA-N
XLogP1.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 87102883
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
[(3R,4S)-5-acetamido-3,4-bis(phenylmethoxy)oxan-2-yl]methyl sulfate
CID 140519564
2,2,2-trifluoro-N-[(3S,4S,5R,6S)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 174153791
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 66677372) is [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)NC1COC(COC(C)=O)[C@@H](C)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is OHEZOAATSRUCDC-YBPHZDCCSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12-17(11-22-14(3)21)23-10-16(19-13(2)20)18(12)24-9-15-7-5-4-6-8-15/h4-8,12,16-18H,9-11H2,1-3H3,(H,19,20)/t12-,16?,17?,18-/m1/s1.
What are the key properties of [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
[(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 335.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-5-acetamido-3-methyl-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 66677372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).