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

C19H26N2O6 — CID 156582322

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@@H](NC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26N2O6/c1-11-16(20-12(2)22)18(27-14(4)24)17(21-13(3)23)19(26-11)25-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,22)(H,21,23)/t11-,16-,17-,18+,19+/m1/s1
InChIKeyPMFBAYZWSDMPQZ-ADRLOPMBSA-N
MW378.43 g/mol
LogP0.89
Rot. Bonds6

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

[(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate (PubChem CID 156582322) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate
PubChem CID156582322
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@@H](NC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H26N2O6/c1-11-16(20-12(2)22)18(27-14(4)24)17(21-13(3)23)19(26-11)25-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,22)(H,21,23)/t11-,16-,17-,18+,19+/m1/s1
InChIKeyPMFBAYZWSDMPQZ-ADRLOPMBSA-N
XLogP0.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate (CID 156582322) is [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@@H](NC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate?
The InChIKey is PMFBAYZWSDMPQZ-ADRLOPMBSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-11-16(20-12(2)22)18(27-14(4)24)17(21-13(3)23)19(26-11)25-10-15-8-6-5-7-9-15/h5-9,11,16-19H,10H2,1-4H3,(H,20,22)(H,21,23)/t11-,16-,17-,18+,19+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate has a molecular weight of 378.43 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetamido-2-methyl-6-phenylmethoxyoxan-4-yl] acetate is sourced from PubChem (CID 156582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).