[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

C30H35NO6 — CID 143667274

IUPAC[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCCc1ccc(Cc2cc(C3CC(OC(C)=O)CC(COC(C)=O)O3)cc(OC3CCC3)c2C#N)cc1
InChIInChI=1S/C30H35NO6/c1-4-21-8-10-22(11-9-21)12-23-13-24(14-30(28(23)17-31)36-25-6-5-7-25)29-16-26(35-20(3)33)15-27(37-29)18-34-19(2)32/h8-11,13-14,25-27,29H,4-7,12,15-16,18H2,1-3H3
InChIKeyFAQZPCYDEZCFQV-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.36
Rot. Bonds9

About [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate

[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 143667274) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID143667274
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
SMILESCCc1ccc(Cc2cc(C3CC(OC(C)=O)CC(COC(C)=O)O3)cc(OC3CCC3)c2C#N)cc1
InChIInChI=1S/C30H35NO6/c1-4-21-8-10-22(11-9-21)12-23-13-24(14-30(28(23)17-31)36-25-6-5-7-25)29-16-26(35-20(3)33)15-27(37-29)18-34-19(2)32/h8-11,13-14,25-27,29H,4-7,12,15-16,18H2,1-3H3
InChIKeyFAQZPCYDEZCFQV-UHFFFAOYSA-N
XLogP5.36
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302
acetic acid;[4-acetyloxy-6-[4-cyano-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 143739286
[(2S,4R,6R)-4-acetyloxy-6-[4-cyano-5-[(4-cyclopropylphenyl)methyl]-2-hydroxyphenyl]oxan-2-yl]methyl acetate
CID 143739289
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 143282390
[(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
acetic acid;[4-acetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
CID 143574234
2-[3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143739479
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162830870
2-[(4-ethylphenyl)methyl]-6-hydroxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 77424379
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143646952

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate (CID 143667274) is [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is CCc1ccc(Cc2cc(C3CC(OC(C)=O)CC(COC(C)=O)O3)cc(OC3CCC3)c2C#N)cc1.
What is the InChIKey of [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is FAQZPCYDEZCFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO6/c1-4-21-8-10-22(11-9-21)12-23-13-24(14-30(28(23)17-31)36-25-6-5-7-25)29-16-26(35-20(3)33)15-27(37-29)18-34-19(2)32/h8-11,13-14,25-27,29H,4-7,12,15-16,18H2,1-3H3.
What are the key properties of [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate?
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 505.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143667274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).