methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate

C20H27NO9 — CID 171561391

IUPACmethyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
SMILESCOCCNC(=O)c1cc(CO)ccc1OC1CC(OC(C)=O)CC(C(=O)OC)O1
InChIInChI=1S/C20H27NO9/c1-12(23)28-14-9-17(20(25)27-3)30-18(10-14)29-16-5-4-13(11-22)8-15(16)19(24)21-6-7-26-2/h4-5,8,14,17-18,22H,6-7,9-11H2,1-3H3,(H,21,24)
InChIKeyYNUPLCVTXGNZOB-UHFFFAOYSA-N
MW425.43 g/mol
LogP0.54
Rot. Bonds9

About methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate

methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate (PubChem CID 171561391) has the molecular formula C20H27NO9 and a molecular weight of 425.43 g/mol. Its IUPAC name is methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
PubChem CID171561391
Molecular FormulaC20H27NO9
Molecular Weight425.43 g/mol
Exact Mass425.17
IUPAC Namemethyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
SMILESCOCCNC(=O)c1cc(CO)ccc1OC1CC(OC(C)=O)CC(C(=O)OC)O1
InChIInChI=1S/C20H27NO9/c1-12(23)28-14-9-17(20(25)27-3)30-18(10-14)29-16-5-4-13(11-22)8-15(16)19(24)21-6-7-26-2/h4-5,8,14,17-18,22H,6-7,9-11H2,1-3H3,(H,21,24)
InChIKeyYNUPLCVTXGNZOB-UHFFFAOYSA-N
XLogP0.54
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
CID 169275846
2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate
CID 145318585
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
CID 170982549
chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 166997833
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
CID 145416026
[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate
CID 178003313
methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 175828851
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate
CID 134350659
tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 176916959

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate (CID 171561391) is methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate is COCCNC(=O)c1cc(CO)ccc1OC1CC(OC(C)=O)CC(C(=O)OC)O1.
What is the InChIKey of methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate?
The InChIKey is YNUPLCVTXGNZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO9/c1-12(23)28-14-9-17(20(25)27-3)30-18(10-14)29-16-5-4-13(11-22)8-15(16)19(24)21-6-7-26-2/h4-5,8,14,17-18,22H,6-7,9-11H2,1-3H3,(H,21,24).
What are the key properties of methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate?
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate has a molecular weight of 425.43 g/mol, XLogP of 0.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 171561391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).