trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate

C14H16O7 — CID 100968315

IUPACtrimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21
InChIInChI=1S/C14H16O7/c1-19-11(16)10-8-6-14(12(17)20-2,13(18)21-3)5-7(8)4-9(10)15/h4,8,10H,5-6H2,1-3H3/t8-,10-/m0/s1
InChIKeyROQAGMXLHADTFD-WPRPVWTQSA-N
MW296.28 g/mol
LogP0.03
Rot. Bonds3

About trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate

trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate (PubChem CID 100968315) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
PubChem CID100968315
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Nametrimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21
InChIInChI=1S/C14H16O7/c1-19-11(16)10-8-6-14(12(17)20-2,13(18)21-3)5-7(8)4-9(10)15/h4,8,10H,5-6H2,1-3H3/t8-,10-/m0/s1
InChIKeyROQAGMXLHADTFD-WPRPVWTQSA-N
XLogP0.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 5-oxo-4-propan-2-ylidene-3,3a-dihydro-1H-pentalene-2,2-dicarboxylate
CID 12965689
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 102504790
methyl 2-oxo-6-sulfanylcyclohex-3-ene-1-carboxylate
CID 145293977
dimethyl (3aR,4R,7aS)-7-methyl-5-oxo-4-phenyl-3,3a,4,7a-tetrahydro-1H-indene-2,2-dicarboxylate
CID 102314109
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl (1R,6R)-4-amino-6-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
CID 51970580
methyl (1R,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 139078700

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate?
The IUPAC name of trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate (CID 100968315) is trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate.
What is the SMILES notation for trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate?
The canonical SMILES for trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate is COC(=O)[C@@H]1C(=O)C=C2CC(C(=O)OC)(C(=O)OC)C[C@@H]21.
What is the InChIKey of trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate?
The InChIKey is ROQAGMXLHADTFD-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H16O7/c1-19-11(16)10-8-6-14(12(17)20-2,13(18)21-3)5-7(8)4-9(10)15/h4,8,10H,5-6H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate?
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate has a molecular weight of 296.28 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate is sourced from PubChem (CID 100968315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).