tris(oxan-2-yl) benzene-1,3,5-tricarboxylate

C24H30O9 — CID 139603181

IUPACtris(oxan-2-yl) benzene-1,3,5-tricarboxylate
SMILESO=C(OC1CCCCO1)c1cc(C(=O)OC2CCCCO2)cc(C(=O)OC2CCCCO2)c1
InChIInChI=1S/C24H30O9/c25-22(31-19-7-1-4-10-28-19)16-13-17(23(26)32-20-8-2-5-11-29-20)15-18(14-16)24(27)33-21-9-3-6-12-30-21/h13-15,19-21H,1-12H2
InChIKeyOSVHRSBGCFMFHT-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.74
Rot. Bonds6

About tris(oxan-2-yl) benzene-1,3,5-tricarboxylate

tris(oxan-2-yl) benzene-1,3,5-tricarboxylate (PubChem CID 139603181) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is tris(oxan-2-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(oxan-2-yl) benzene-1,3,5-tricarboxylate
PubChem CID139603181
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Nametris(oxan-2-yl) benzene-1,3,5-tricarboxylate
SMILESO=C(OC1CCCCO1)c1cc(C(=O)OC2CCCCO2)cc(C(=O)OC2CCCCO2)c1
InChIInChI=1S/C24H30O9/c25-22(31-19-7-1-4-10-28-19)16-13-17(23(26)32-20-8-2-5-11-29-20)15-18(14-16)24(27)33-21-9-3-6-12-30-21/h13-15,19-21H,1-12H2
InChIKeyOSVHRSBGCFMFHT-UHFFFAOYSA-N
XLogP3.74
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-yl 3-methylbenzoate
CID 139991124
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CID 144860107
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CID 138115268
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
methyl 3,5-bis(oxan-2-yloxy)benzoate
CID 21305399
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxan-2-yl 2-[4-(hydroxymethyl)phenyl]benzoate
CID 21464246
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxan-2-yl butanoate
CID 14932559
oxan-2-yl 3-phenylpropanoate
CID 10609743
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564

Frequently Asked Questions

What is the IUPAC name of tris(oxan-2-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(oxan-2-yl) benzene-1,3,5-tricarboxylate (CID 139603181) is tris(oxan-2-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(oxan-2-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(oxan-2-yl) benzene-1,3,5-tricarboxylate is O=C(OC1CCCCO1)c1cc(C(=O)OC2CCCCO2)cc(C(=O)OC2CCCCO2)c1.
What is the InChIKey of tris(oxan-2-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is OSVHRSBGCFMFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O9/c25-22(31-19-7-1-4-10-28-19)16-13-17(23(26)32-20-8-2-5-11-29-20)15-18(14-16)24(27)33-21-9-3-6-12-30-21/h13-15,19-21H,1-12H2.
What are the key properties of tris(oxan-2-yl) benzene-1,3,5-tricarboxylate?
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(oxan-2-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 139603181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).