acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate

C31H39NO10 — CID 143739286

IUPACacetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CCc1ccc(Cc2cc(C3CC(OC(C)=O)CC(COC(C)=O)O3)c(OC)cc2C#N)cc1
InChIInChI=1S/C27H31NO6.2C2H4O2/c1-5-19-6-8-20(9-7-19)10-21-11-25(26(31-4)12-22(21)15-28)27-14-23(33-18(3)30)13-24(34-27)16-32-17(2)29;2*1-2(3)4/h6-9,11-12,23-24,27H,5,10,13-14,16H2,1-4H3;2*1H3,(H,3,4)
InChIKeyVGQMNQAWJSTERQ-UHFFFAOYSA-N
MW585.65 g/mol
LogP4.62
Rot. Bonds8

About acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate

acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate (PubChem CID 143739286) has the molecular formula C31H39NO10 and a molecular weight of 585.65 g/mol. Its IUPAC name is acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
PubChem CID143739286
Molecular FormulaC31H39NO10
Molecular Weight585.65 g/mol
Exact Mass585.26
IUPAC Nameacetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CCc1ccc(Cc2cc(C3CC(OC(C)=O)CC(COC(C)=O)O3)c(OC)cc2C#N)cc1
InChIInChI=1S/C27H31NO6.2C2H4O2/c1-5-19-6-8-20(9-7-19)10-21-11-25(26(31-4)12-22(21)15-28)27-14-23(33-18(3)30)13-24(34-27)16-32-17(2)29;2*1-2(3)4/h6-9,11-12,23-24,27H,5,10,13-14,16H2,1-4H3;2*1H3,(H,3,4)
InChIKeyVGQMNQAWJSTERQ-UHFFFAOYSA-N
XLogP4.62
TPSA169.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302
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
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 143574234
[(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
1-[4-[[5-[4-acetyloxy-6-(acetyloxymethyl)oxan-2-yl]-2-chlorophenyl]methyl]phenoxy]cyclopentane-1-carboxylic acid
CID 143419842
4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-ethylphenyl)methyl]-5-methylbenzonitrile
CID 166735989
4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methoxy-2-[(4-propan-2-ylphenyl)methyl]benzonitrile;hydrate
CID 143667270
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(methylamino)phenoxy]oxan-2-yl]methyl acetate
CID 68873275

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate (CID 143739286) is acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate is CC(=O)O.CC(=O)O.CCc1ccc(Cc2cc(C3CC(OC(C)=O)CC(COC(C)=O)O3)c(OC)cc2C#N)cc1.
What is the InChIKey of acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate?
The InChIKey is VGQMNQAWJSTERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6.2C2H4O2/c1-5-19-6-8-20(9-7-19)10-21-11-25(26(31-4)12-22(21)15-28)27-14-23(33-18(3)30)13-24(34-27)16-32-17(2)29;2*1-2(3)4/h6-9,11-12,23-24,27H,5,10,13-14,16H2,1-4H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate?
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate has a molecular weight of 585.65 g/mol, XLogP of 4.62, 8 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-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143739286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).