acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate

C28H33NO10 — CID 143574234

IUPACacetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OCC1CC(OC(C)=O)CC(c2ccc(C#N)c(COc3ccccc3)c2)O1
InChIInChI=1S/C24H25NO6.2C2H4O2/c1-16(26)28-15-23-11-22(30-17(2)27)12-24(31-23)18-8-9-19(13-25)20(10-18)14-29-21-6-4-3-5-7-21;2*1-2(3)4/h3-10,22-24H,11-12,14-15H2,1-2H3;2*1H3,(H,3,4)
InChIKeyRNAGZCLGOXEMIS-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.03
Rot. Bonds7

About acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate

acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 143574234) has the molecular formula C28H33NO10 and a molecular weight of 543.57 g/mol. Its IUPAC name is acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
PubChem CID143574234
Molecular FormulaC28H33NO10
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Nameacetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OCC1CC(OC(C)=O)CC(c2ccc(C#N)c(COc3ccccc3)c2)O1
InChIInChI=1S/C24H25NO6.2C2H4O2/c1-16(26)28-15-23-11-22(30-17(2)27)12-24(31-23)18-8-9-19(13-25)20(10-18)14-29-21-6-4-3-5-7-21;2*1-2(3)4/h3-10,22-24H,11-12,14-15H2,1-2H3;2*1H3,(H,3,4)
InChIKeyRNAGZCLGOXEMIS-UHFFFAOYSA-N
XLogP4.03
TPSA169.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 154026413
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739469
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
CID 143739289
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 143739286
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143646952
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302
1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143419842
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
[(2S,4R,6R)-4-acetyloxy-6-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 131968332
CID 88574739
CID 88574739
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 131732776

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate (CID 143574234) is acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate is CC(=O)O.CC(=O)O.CC(=O)OCC1CC(OC(C)=O)CC(c2ccc(C#N)c(COc3ccccc3)c2)O1.
What is the InChIKey of acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?
The InChIKey is RNAGZCLGOXEMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6.2C2H4O2/c1-16(26)28-15-23-11-22(30-17(2)27)12-24(31-23)18-8-9-19(13-25)20(10-18)14-29-21-6-4-3-5-7-21;2*1-2(3)4/h3-10,22-24H,11-12,14-15H2,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 543.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143574234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).