tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate

C16H22O8 — CID 5243220

IUPACtetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate
SMILESCOC(=O)C1CC2(C(=O)OC)CC(C(=O)OC)CC2(C(=O)OC)C1
InChIInChI=1S/C16H22O8/c1-21-11(17)9-5-15(13(19)23-3)7-10(12(18)22-2)8-16(15,6-9)14(20)24-4/h9-10H,5-8H2,1-4H3
InChIKeyCOVFWXSLFPLZDX-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.47
Rot. Bonds4

About tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate

tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate (PubChem CID 5243220) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate
PubChem CID5243220
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Nametetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate
SMILESCOC(=O)C1CC2(C(=O)OC)CC(C(=O)OC)CC2(C(=O)OC)C1
InChIInChI=1S/C16H22O8/c1-21-11(17)9-5-15(13(19)23-3)7-10(12(18)22-2)8-16(15,6-9)14(20)24-4/h9-10H,5-8H2,1-4H3
InChIKeyCOVFWXSLFPLZDX-UHFFFAOYSA-N
XLogP0.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Tetramethyl octahydropentalene-1,3,4,6-tetracarboxylate
CID 246441
Hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate
CID 2884525
Tetramethyl tricyclo[3.3.0.03,7]octane-1,3,5,7-tetracarboxylate
CID 5243219
Tetramethyl 3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 356035
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
Tetramethyl tricyclo[10.3.3.0]octadecan-14,17-dione-13,15,16,18-tetracarboxylate
CID 568296
Tetramethyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228080
tetramethyl (4R)-3a,6a-dimethyl-2,5-dioxo-1,3,4,6-tetrahydropentalene-1,3,4,6-tetracarboxylate
CID 91088653
1-Dicarbomethoxymethyl-2,2,3,3,5,5-hexacarbomethoxy-cyclopentan
CID 129655836
Hexamethyl cyclopentanehexacarboxylate
CID 129711957
Dimethyl 3-oxo-1,2,4,5,6,6a-hexahydropentalene-2,3a-dicarboxylate
CID 134857502

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate?
The IUPAC name of tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate (CID 5243220) is tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate?
The canonical SMILES for tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate is COC(=O)C1CC2(C(=O)OC)CC(C(=O)OC)CC2(C(=O)OC)C1.
What is the InChIKey of tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate?
The InChIKey is COVFWXSLFPLZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-21-11(17)9-5-15(13(19)23-3)7-10(12(18)22-2)8-16(15,6-9)14(20)24-4/h9-10H,5-8H2,1-4H3.
What are the key properties of tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate?
tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate has a molecular weight of 342.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate is sourced from PubChem (CID 5243220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).