methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate

C20H25NO11 — CID 138519498

IUPACmethyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(N)cc2CO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-13(21)7-12(14)8-22/h5-7,15-18,20,22H,8,21H2,1-4H3
InChIKeyGOLHIYOQOLWPDC-UHFFFAOYSA-N
MW455.42 g/mol
LogP-0.17
Rot. Bonds7

About methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate (PubChem CID 138519498) has the molecular formula C20H25NO11 and a molecular weight of 455.42 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
PubChem CID138519498
Molecular FormulaC20H25NO11
Molecular Weight455.42 g/mol
Exact Mass455.14
IUPAC Namemethyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(Oc2ccc(N)cc2CO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H25NO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-13(21)7-12(14)8-22/h5-7,15-18,20,22H,8,21H2,1-4H3
InChIKeyGOLHIYOQOLWPDC-UHFFFAOYSA-N
XLogP-0.17
TPSA169.91 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
CID 90763826
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(3-azidopropylamino)methyl]-4-formylphenoxy]oxane-2-carboxylate
CID 134350657
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-hydroxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 162776554
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate (CID 138519498) is methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(N)cc2CO)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is GOLHIYOQOLWPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-13(21)7-12(14)8-22/h5-7,15-18,20,22H,8,21H2,1-4H3.
What are the key properties of methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 455.42 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 138519498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).