[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate

C25H24O11 — CID 162869573

IUPAC[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc1
InChIInChI=1S/C25H24O11/c1-13(26)32-19-8-6-18(7-9-19)10-23(36-17(5)30)25(31)24-21(34-15(3)28)11-20(33-14(2)27)12-22(24)35-16(4)29/h6-9,11-12,23H,10H2,1-5H3
InChIKeyPNFQTRFTGRRUKJ-UHFFFAOYSA-N
MW500.46 g/mol
LogP2.74
Rot. Bonds9

About [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate

[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate (PubChem CID 162869573) has the molecular formula C25H24O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate
PubChem CID162869573
Molecular FormulaC25H24O11
Molecular Weight500.46 g/mol
Exact Mass500.13
IUPAC Name[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc1
InChIInChI=1S/C25H24O11/c1-13(26)32-19-8-6-18(7-9-19)10-23(36-17(5)30)25(31)24-21(34-15(3)28)11-20(33-14(2)27)12-22(24)35-16(4)29/h6-9,11-12,23H,10H2,1-5H3
InChIKeyPNFQTRFTGRRUKJ-UHFFFAOYSA-N
XLogP2.74
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate with MolForge

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Related Compounds

(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 58900342
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
ethyl (2S)-3-(4-acetyloxyphenyl)-2-aminopropanoate
CID 146209579
[3-acetyloxy-4-(1-acetyloxy-3-methylbut-2-enyl)phenyl] acetate
CID 67666529
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
2-acetyloxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 69398659
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975

Frequently Asked Questions

What is the IUPAC name of [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate?
The IUPAC name of [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate (CID 162869573) is [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate.
What is the SMILES notation for [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate?
The canonical SMILES for [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate is CC(=O)Oc1ccc(CC(OC(C)=O)C(=O)c2c(OC(C)=O)cc(OC(C)=O)cc2OC(C)=O)cc1.
What is the InChIKey of [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate?
The InChIKey is PNFQTRFTGRRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O11/c1-13(26)32-19-8-6-18(7-9-19)10-23(36-17(5)30)25(31)24-21(34-15(3)28)11-20(33-14(2)27)12-22(24)35-16(4)29/h6-9,11-12,23H,10H2,1-5H3.
What are the key properties of [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate?
[4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate has a molecular weight of 500.46 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-acetyloxy-3-oxo-3-(2,4,6-triacetyloxyphenyl)propyl]phenyl] acetate is sourced from PubChem (CID 162869573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).