tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate

C18H22O8 — CID 139747264

IUPACtetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
SMILESC=CC1CC2(C(=O)OC)C(C(=O)OC)=CCC2(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H22O8/c1-6-10-9-18(16(22)26-5)11(13(19)23-2)7-8-17(18,15(21)25-4)12(10)14(20)24-3/h6-7,10,12H,1,8-9H2,2-5H3
InChIKeyFLXHGBJACZXRRN-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.80
Rot. Bonds5

About tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate

tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate (PubChem CID 139747264) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
PubChem CID139747264
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Nametetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
SMILESC=CC1CC2(C(=O)OC)C(C(=O)OC)=CCC2(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C18H22O8/c1-6-10-9-18(16(22)26-5)11(13(19)23-2)7-8-17(18,15(21)25-4)12(10)14(20)24-3/h6-7,10,12H,1,8-9H2,2-5H3
InChIKeyFLXHGBJACZXRRN-UHFFFAOYSA-N
XLogP0.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

pentalenolactone E(1-)
CID 70679014
Tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate
CID 5251115
Tetramethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,4,6,8-tetracarboxylate
CID 14967711
methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 134979449
dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
CID 135005439
Bicyclo[2.2.1]hept-5-ene-2-acetic acid, 2-(methoxycarbonyl)-alpha-methylene-, methyl ester
CID 548804
methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
CID 11129175
Tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate
CID 10914705
Diethyl tricyclo[5.2.1.02,6]deca-3,8-diene-1,4-dicarboxylate
CID 15289128
3-Methoxycarbonyl-4-[2-(2-methylprop-2-enoyloxy)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 53775426
Tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
CID 139747260
Heptamethyl bicyclo[2.2.1]hept-5-ene-1,2,2,3,4,5,6-heptacarboxylate
CID 150462657

Frequently Asked Questions

What is the IUPAC name of tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
The IUPAC name of tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate (CID 139747264) is tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate.
What is the SMILES notation for tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
The canonical SMILES for tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate is C=CC1CC2(C(=O)OC)C(C(=O)OC)=CCC2(C(=O)OC)C1C(=O)OC.
What is the InChIKey of tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
The InChIKey is FLXHGBJACZXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8/c1-6-10-9-18(16(22)26-5)11(13(19)23-2)7-8-17(18,15(21)25-4)12(10)14(20)24-3/h6-7,10,12H,1,8-9H2,2-5H3.
What are the key properties of tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate is sourced from PubChem (CID 139747264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).