2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid

C36H32O9 — CID 66808518

IUPAC2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid
SMILESCc1cccc(C2(C(=O)O)OC(C(=O)O)(c3cccc(C)c3)C(C(=O)O)(c3cccc(C)c3)C2(C(=O)O)c2cccc(C)c2)c1
InChIInChI=1S/C36H32O9/c1-21-9-5-13-25(17-21)33(29(37)38)34(30(39)40,26-14-6-10-22(2)18-26)36(32(43)44,28-16-8-12-24(4)20-28)45-35(33,31(41)42)27-15-7-11-23(3)19-27/h5-20H,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyAKJISKXINMETDQ-UHFFFAOYSA-N
MW608.64 g/mol
LogP5.26
Rot. Bonds8

About 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid

2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid (PubChem CID 66808518) has the molecular formula C36H32O9 and a molecular weight of 608.64 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid
PubChem CID66808518
Molecular FormulaC36H32O9
Molecular Weight608.64 g/mol
Exact Mass608.20
IUPAC Name2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid
SMILESCc1cccc(C2(C(=O)O)OC(C(=O)O)(c3cccc(C)c3)C(C(=O)O)(c3cccc(C)c3)C2(C(=O)O)c2cccc(C)c2)c1
InChIInChI=1S/C36H32O9/c1-21-9-5-13-25(17-21)33(29(37)38)34(30(39)40,26-14-6-10-22(2)18-26)36(32(43)44,28-16-8-12-24(4)20-28)45-35(33,31(41)42)27-15-7-11-23(3)19-27/h5-20H,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyAKJISKXINMETDQ-UHFFFAOYSA-N
XLogP5.26
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid?
The IUPAC name of 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid (CID 66808518) is 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid.
What is the SMILES notation for 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid?
The canonical SMILES for 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid is Cc1cccc(C2(C(=O)O)OC(C(=O)O)(c3cccc(C)c3)C(C(=O)O)(c3cccc(C)c3)C2(C(=O)O)c2cccc(C)c2)c1.
What is the InChIKey of 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid?
The InChIKey is AKJISKXINMETDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O9/c1-21-9-5-13-25(17-21)33(29(37)38)34(30(39)40,26-14-6-10-22(2)18-26)36(32(43)44,28-16-8-12-24(4)20-28)45-35(33,31(41)42)27-15-7-11-23(3)19-27/h5-20H,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid?
2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid has a molecular weight of 608.64 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(3-methylphenyl)oxolane-2,3,4,5-tetracarboxylic acid is sourced from PubChem (CID 66808518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).