trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate

C47H80O7 — CID 71518712

IUPACtrimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC1=C(C(=O)OC)C2=C(C(=O)[C@H](C(=O)OC)[C@H]2CCCCCCCCCCCCCCCC)C(C(=O)OC)C1
InChIInChI=1S/C47H80O7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36-39(45(49)52-3)42-41(40(37)46(50)53-4)38(43(44(42)48)47(51)54-5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,43H,6-36H2,1-5H3/t38-,39?,43+/m0/s1
InChIKeyATDXPMMPVODFGD-CNVMDVFESA-N
MW757.15 g/mol
LogP12.68
Rot. Bonds33

About trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate

trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate (PubChem CID 71518712) has the molecular formula C47H80O7 and a molecular weight of 757.15 g/mol. Its IUPAC name is trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate
PubChem CID71518712
Molecular FormulaC47H80O7
Molecular Weight757.15 g/mol
Exact Mass756.59
IUPAC Nametrimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC1=C(C(=O)OC)C2=C(C(=O)[C@H](C(=O)OC)[C@H]2CCCCCCCCCCCCCCCC)C(C(=O)OC)C1
InChIInChI=1S/C47H80O7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36-39(45(49)52-3)42-41(40(37)46(50)53-4)38(43(44(42)48)47(51)54-5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,43H,6-36H2,1-5H3/t38-,39?,43+/m0/s1
InChIKeyATDXPMMPVODFGD-CNVMDVFESA-N
XLogP12.68
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.15
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate?
The IUPAC name of trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate (CID 71518712) is trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate?
The canonical SMILES for trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate is CCCCCCCCCCCCCCCCC1=C(C(=O)OC)C2=C(C(=O)[C@H](C(=O)OC)[C@H]2CCCCCCCCCCCCCCCC)C(C(=O)OC)C1.
What is the InChIKey of trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate?
The InChIKey is ATDXPMMPVODFGD-CNVMDVFESA-N. The full InChI is InChI=1S/C47H80O7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-36-39(45(49)52-3)42-41(40(37)46(50)53-4)38(43(44(42)48)47(51)54-5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38-39,43H,6-36H2,1-5H3/t38-,39?,43+/m0/s1.
What are the key properties of trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate?
trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate has a molecular weight of 757.15 g/mol, XLogP of 12.68, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2R)-1,6-dihexadecyl-3-oxo-1,2,4,5-tetrahydroindene-2,4,7-tricarboxylate is sourced from PubChem (CID 71518712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).