methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate

C19H25NO8 — CID 162063092

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate
SMILESCNc1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H25NO8/c1-10-15(25-11(2)21)17(26-12(3)22)19(28-16(10)18(23)24-5)27-14-9-7-6-8-13(14)20-4/h6-10,15-17,19-20H,1-5H3/t10-,15-,16-,17+,19+/m0/s1
InChIKeyZACFDIHDVOGWGW-HIAMHPBQSA-N
MW395.41 g/mol
LogP1.50
Rot. Bonds6

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate (PubChem CID 162063092) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate
PubChem CID162063092
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate
SMILESCNc1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H25NO8/c1-10-15(25-11(2)21)17(26-12(3)22)19(28-16(10)18(23)24-5)27-14-9-7-6-8-13(14)20-4/h6-10,15-17,19-20H,1-5H3/t10-,15-,16-,17+,19+/m0/s1
InChIKeyZACFDIHDVOGWGW-HIAMHPBQSA-N
XLogP1.50
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[[2-(hydroxymethyl)-3-pyridinyl]oxy]-3-methyloxane-2-carboxylate
CID 157312849
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2-formyl-3-pyridinyl)oxy]-3-methyloxane-2-carboxylate
CID 159961823
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
CID 11225461
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
CID 121386857
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-2-carboxylate
CID 121376413
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate (CID 162063092) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate is CNc1ccccc1O[C@@H]1O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate?
The InChIKey is ZACFDIHDVOGWGW-HIAMHPBQSA-N. The full InChI is InChI=1S/C19H25NO8/c1-10-15(25-11(2)21)17(26-12(3)22)19(28-16(10)18(23)24-5)27-14-9-7-6-8-13(14)20-4/h6-10,15-17,19-20H,1-5H3/t10-,15-,16-,17+,19+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[2-(methylamino)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 162063092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).