2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate

C19H25NO8 — CID 145318585

IUPAC2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate
SMILESCC(=O)OC1CC(Oc2ccc(CO)cc2N=O)OC(C(=O)OCC(C)C)C1
InChIInChI=1S/C19H25NO8/c1-11(2)10-25-19(23)17-7-14(26-12(3)22)8-18(28-17)27-16-5-4-13(9-21)6-15(16)20-24/h4-6,11,14,17-18,21H,7-10H2,1-3H3
InChIKeyKGKGKKMRCIRUCE-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.59
Rot. Bonds8

About 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate

2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate (PubChem CID 145318585) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate
PubChem CID145318585
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate
SMILESCC(=O)OC1CC(Oc2ccc(CO)cc2N=O)OC(C(=O)OCC(C)C)C1
InChIInChI=1S/C19H25NO8/c1-11(2)10-25-19(23)17-7-14(26-12(3)22)8-18(28-17)27-16-5-4-13(9-21)6-15(16)20-24/h4-6,11,14,17-18,21H,7-10H2,1-3H3
InChIKeyKGKGKKMRCIRUCE-UHFFFAOYSA-N
XLogP2.59
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

acetic acid;methyl 4-acetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate;N-oxoacetamide
CID 169179077
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
[2-ethyl-6-[2-formyl-4-(hydroxymethyl)phenoxy]oxan-4-yl] acetate
CID 178003313
chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
methyl (2S,4S,6S)-4-acetyloxy-6-[5-[2-(2-aminoethoxy)ethoxy]-2-carbamoylphenoxy]oxane-2-carboxylate
CID 145416026
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
methyl (2S,6S)-6-[2-amino-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 175828851
methyl 4-acetyloxy-6-[2-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 142425444
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 176916959
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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate?
The IUPAC name of 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate (CID 145318585) is 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate?
The canonical SMILES for 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate is CC(=O)OC1CC(Oc2ccc(CO)cc2N=O)OC(C(=O)OCC(C)C)C1.
What is the InChIKey of 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate?
The InChIKey is KGKGKKMRCIRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO8/c1-11(2)10-25-19(23)17-7-14(26-12(3)22)8-18(28-17)27-16-5-4-13(9-21)6-15(16)20-24/h4-6,11,14,17-18,21H,7-10H2,1-3H3.
What are the key properties of 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate?
2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-nitrosophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 145318585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).