[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate

C18H25NO6 — CID 163689508

IUPAC[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2N)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H25NO6/c1-10-11(2)17(23-13(4)21)18(25-16(10)9-22-12(3)20)24-15-8-6-5-7-14(15)19/h5-8,10-11,16-18H,9,19H2,1-4H3/t10-,11-,16+,17+,18?/m0/s1
InChIKeyUBJVJQGZBFVHFB-GKHFEUDJSA-N
MW351.40 g/mol
LogP2.14
Rot. Bonds5

About [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate

[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 163689508) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID163689508
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccccc2N)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C18H25NO6/c1-10-11(2)17(23-13(4)21)18(25-16(10)9-22-12(3)20)24-15-8-6-5-7-14(15)19/h5-8,10-11,16-18H,9,19H2,1-4H3/t10-,11-,16+,17+,18?/m0/s1
InChIKeyUBJVJQGZBFVHFB-GKHFEUDJSA-N
XLogP2.14
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163495145
[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 58275190
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate (CID 163689508) is [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccccc2N)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is UBJVJQGZBFVHFB-GKHFEUDJSA-N. The full InChI is InChI=1S/C18H25NO6/c1-10-11(2)17(23-13(4)21)18(25-16(10)9-22-12(3)20)24-15-8-6-5-7-14(15)19/h5-8,10-11,16-18H,9,19H2,1-4H3/t10-,11-,16+,17+,18?/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate?
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 351.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163689508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).