[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate

C20H24O8 — CID 73449970

IUPAC[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(COC(C)=O)=CC(COC(C)=O)=CC(COC(C)=O)=C1
InChIInChI=1S/C20H24O8/c1-13(21)25-9-17-5-18(10-26-14(2)22)7-20(12-28-16(4)24)8-19(6-17)11-27-15(3)23/h5-8H,9-12H2,1-4H3
InChIKeyALIGRMSWDPMEOE-UHFFFAOYSA-N
MW392.40 g/mol
LogP1.96
Rot. Bonds8

About [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate

[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate (PubChem CID 73449970) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate.

Molecular Properties

Compound Name[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
PubChem CID73449970
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(COC(C)=O)=CC(COC(C)=O)=CC(COC(C)=O)=C1
InChIInChI=1S/C20H24O8/c1-13(21)25-9-17-5-18(10-26-14(2)22)7-20(12-28-16(4)24)8-19(6-17)11-27-15(3)23/h5-8H,9-12H2,1-4H3
InChIKeyALIGRMSWDPMEOE-UHFFFAOYSA-N
XLogP1.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclooctatetraenylmethyl acetate
CID 12982598
benzyl acetate
CID 8785
2H-pyran-4-ylmethyl acetate
CID 67294170
benzyl acetate;carbon monoxide;chromium
CID 11196913
(2,4-dihydroxyphenyl)methyl acetate
CID 102447193
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
CID 90816966
CID 90816966
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
(4-fluorophenyl)methyl acetate
CID 14793785
[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584

Frequently Asked Questions

What is the IUPAC name of [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate?
The IUPAC name of [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate (CID 73449970) is [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate.
What is the SMILES notation for [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate?
The canonical SMILES for [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate is CC(=O)OCC1=CC(COC(C)=O)=CC(COC(C)=O)=CC(COC(C)=O)=C1.
What is the InChIKey of [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate?
The InChIKey is ALIGRMSWDPMEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-13(21)25-9-17-5-18(10-26-14(2)22)7-20(12-28-16(4)24)8-19(6-17)11-27-15(3)23/h5-8H,9-12H2,1-4H3.
What are the key properties of [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate?
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate has a molecular weight of 392.40 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate is sourced from PubChem (CID 73449970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).