[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate

C19H25NO7 — CID 156582324

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO7/c1-11-17(26-13(3)22)18(27-14(4)23)16(20-12(2)21)19(25-11)24-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,21)/t11-,16-,17+,18-,19+/m1/s1
InChIKeyUXWLSXDSGMZTDL-ZMKKGPNFSA-N
MW379.41 g/mol
LogP1.32
Rot. Bonds6

About [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate (PubChem CID 156582324) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
PubChem CID156582324
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H25NO7/c1-11-17(26-13(3)22)18(27-14(4)23)16(20-12(2)21)19(25-11)24-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,21)/t11-,16-,17+,18-,19+/m1/s1
InChIKeyUXWLSXDSGMZTDL-ZMKKGPNFSA-N
XLogP1.32
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate (CID 156582324) is [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is UXWLSXDSGMZTDL-ZMKKGPNFSA-N. The full InChI is InChI=1S/C19H25NO7/c1-11-17(26-13(3)22)18(27-14(4)23)16(20-12(2)21)19(25-11)24-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,21)/t11-,16-,17+,18-,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 379.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 156582324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).