acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

C28H36O10 — CID 143282390

IUPACacetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2ccc(C)c(Cc3ccc(O)cc3)c2)O1
InChIInChI=1S/C24H28O6.2C2H4O2/c1-15-4-7-19(11-20(15)10-18-5-8-21(27)9-6-18)24-13-22(29-17(3)26)12-23(30-24)14-28-16(2)25;2*1-2(3)4/h4-9,11,22-24,27H,10,12-14H2,1-3H3;2*1H3,(H,3,4)/t22-,23-,24+;;/m0../s1
InChIKeyNVVNQUNPWATDBR-FHBUWTGASA-N
MW532.59 g/mol
LogP4.19
Rot. Bonds6

About acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (PubChem CID 143282390) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Nameacetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
PubChem CID143282390
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Nameacetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2ccc(C)c(Cc3ccc(O)cc3)c2)O1
InChIInChI=1S/C24H28O6.2C2H4O2/c1-15-4-7-19(11-20(15)10-18-5-8-21(27)9-6-18)24-13-22(29-17(3)26)12-23(30-24)14-28-16(2)25;2*1-2(3)4/h4-9,11,22-24,27H,10,12-14H2,1-3H3;2*1H3,(H,3,4)/t22-,23-,24+;;/m0../s1
InChIKeyNVVNQUNPWATDBR-FHBUWTGASA-N
XLogP4.19
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[4-acetyloxy-6-[4-chloro-3-[(2,3-difluoro-4-methylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143646952
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
[(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-[4-cyano-2-cyclobutyloxy-5-[(4-cyclopropylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739469
[4-acetyloxy-6-[4-cyano-3-cyclobutyloxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143667274
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-2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143739302
[(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 71098872
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 59426717
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
The IUPAC name of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate (CID 143282390) is acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is CC(=O)O.CC(=O)O.CC(=O)OC[C@@H]1C[C@H](OC(C)=O)C[C@H](c2ccc(C)c(Cc3ccc(O)cc3)c2)O1.
What is the InChIKey of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
The InChIKey is NVVNQUNPWATDBR-FHBUWTGASA-N. The full InChI is InChI=1S/C24H28O6.2C2H4O2/c1-15-4-7-19(11-20(15)10-18-5-8-21(27)9-6-18)24-13-22(29-17(3)26)12-23(30-24)14-28-16(2)25;2*1-2(3)4/h4-9,11,22-24,27H,10,12-14H2,1-3H3;2*1H3,(H,3,4)/t22-,23-,24+;;/m0../s1.
What are the key properties of acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate?
acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate has a molecular weight of 532.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(2S,4R,6R)-4-acetyloxy-6-[3-[(4-hydroxyphenyl)methyl]-4-methylphenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143282390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).