tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate

C26H36O10 — CID 568296

IUPACtetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C23CCCCCCCCCCC12C(C(=O)OC)C(=O)C3C(=O)OC
InChIInChI=1S/C26H36O10/c1-33-21(29)15-19(27)16(22(30)34-2)26-14-12-10-8-6-5-7-9-11-13-25(15,26)17(23(31)35-3)20(28)18(26)24(32)36-4/h15-18H,5-14H2,1-4H3
InChIKeyBPLCUFFGRXZJKW-UHFFFAOYSA-N
MW508.56 g/mol
LogP2.20
Rot. Bonds4

About tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate

tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate (PubChem CID 568296) has the molecular formula C26H36O10 and a molecular weight of 508.56 g/mol. Its IUPAC name is tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
PubChem CID568296
Molecular FormulaC26H36O10
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC Nametetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C23CCCCCCCCCCC12C(C(=O)OC)C(=O)C3C(=O)OC
InChIInChI=1S/C26H36O10/c1-33-21(29)15-19(27)16(22(30)34-2)26-14-12-10-8-6-5-7-9-11-13-25(15,26)17(23(31)35-3)20(28)18(26)24(32)36-4/h15-18H,5-14H2,1-4H3
InChIKeyBPLCUFFGRXZJKW-UHFFFAOYSA-N
XLogP2.20
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate 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

1,3,4,6-Pentalenetetracarboxylic acid, octahydro-2,5-dioxo-, tetramethyl ester
CID 283933
Tetramethyl octahydropentalene-1,3,4,6-tetracarboxylate
CID 246441
methyl (3aS,5R,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163037433
1,1,3-Cyclopentanetricarboxylic acid, 5-hexyl-4-oxo-, 1,1,3-trimethyl ester
CID 3085966
Tetramethyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 356035
Tetratert-butyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate
CID 366339
Tetratert-butyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 366341
Tetramethyl 3a-methyl-2,5-dioxooctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366344
Tetramethyl 3a-methyl-2,5-dioxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 366346
3a,6a-Dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylic acid
CID 366347
1H,4H-3a,6a-Propanopentalene-1,3,4,6-tetracarboxylic acid, tetrahydro-7-methyl-2,5-dioxo-, tetramethyl ester
CID 366352
Tetramethyl 3a-methyl-2-methylene-5-oxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 494891

Frequently Asked Questions

What is the IUPAC name of tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate?
The IUPAC name of tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate (CID 568296) is tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate.
What is the SMILES notation for tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate?
The canonical SMILES for tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C23CCCCCCCCCCC12C(C(=O)OC)C(=O)C3C(=O)OC.
What is the InChIKey of tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate?
The InChIKey is BPLCUFFGRXZJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O10/c1-33-21(29)15-19(27)16(22(30)34-2)26-14-12-10-8-6-5-7-9-11-13-25(15,26)17(23(31)35-3)20(28)18(26)24(32)36-4/h15-18H,5-14H2,1-4H3.
What are the key properties of tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate?
tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate has a molecular weight of 508.56 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate is sourced from PubChem (CID 568296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).