tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate

C23H24O10 — CID 10647641

IUPACtetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2(c3ccccc3)C(C(=O)OC)C(=O)C(C(=O)OC)C12C
InChIInChI=1S/C23H24O10/c1-22-12(18(26)30-2)16(24)14(20(28)32-4)23(22,11-9-7-6-8-10-11)15(21(29)33-5)17(25)13(22)19(27)31-3/h6-10,12-15H,1-5H3
InChIKeyJIDVGBLROWTAEY-UHFFFAOYSA-N
MW460.44 g/mol
LogP0.25
Rot. Bonds5

About tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate

tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 10647641) has the molecular formula C23H24O10 and a molecular weight of 460.44 g/mol. Its IUPAC name is tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID10647641
Molecular FormulaC23H24O10
Molecular Weight460.44 g/mol
Exact Mass460.14
IUPAC Nametetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C2(c3ccccc3)C(C(=O)OC)C(=O)C(C(=O)OC)C12C
InChIInChI=1S/C23H24O10/c1-22-12(18(26)30-2)16(24)14(20(28)32-4)23(22,11-9-7-6-8-10-11)15(21(29)33-5)17(25)13(22)19(27)31-3/h6-10,12-15H,1-5H3
InChIKeyJIDVGBLROWTAEY-UHFFFAOYSA-N
XLogP0.25
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 50.25
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 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-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

trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
cis-methyl (1S,2S)-2-hydroxy-4,6-dioxo-2-phenylcyclohexane-1-carboxylate
CID 165341801
methyl 5-methyl-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 15701403
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
cis-methyl (1S,2R)-2-ethyl-2-phenyl-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 101163595
methyl (3E)-2,2-dimethyl-3-(1-phenylethylidene)cyclopropane-1-carboxylate
CID 101184247
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
trans-methyl (1R,2R)-2-cyano-2-phenylcyclopropane-1-carboxylate
CID 15565151
methyl (1S,2S,4S,5R)-2-hydroxy-2,4,5-triphenylcyclopentane-1-carboxylate
CID 101480182
methyl (6R,8S)-8-methyl-5-oxo-8-phenyl-6,7-dihydroindolizine-6-carboxylate
CID 132536565
methyl 2-phenyl-2-pyrrol-1-ylcyclopropane-1-carboxylate
CID 134918881
dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate
CID 163132181

Frequently Asked Questions

What is the IUPAC name of tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 10647641) is tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C2(c3ccccc3)C(C(=O)OC)C(=O)C(C(=O)OC)C12C.
What is the InChIKey of tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is JIDVGBLROWTAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O10/c1-22-12(18(26)30-2)16(24)14(20(28)32-4)23(22,11-9-7-6-8-10-11)15(21(29)33-5)17(25)13(22)19(27)31-3/h6-10,12-15H,1-5H3.
What are the key properties of tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 460.44 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3a-methyl-2,5-dioxo-6a-phenyl-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 10647641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).