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

C16H20O8 — CID 139747260

IUPACtetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
SMILESCOC(=O)C1=CCC2(C(=O)OC)C(C(=O)OC)CCC12C(=O)OC
InChIInChI=1S/C16H20O8/c1-21-11(17)9-5-7-16(14(20)24-4)10(12(18)22-2)6-8-15(9,16)13(19)23-3/h5,10H,6-8H2,1-4H3
InChIKeyILBCXFOQPHUBHZ-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.39
Rot. Bonds4

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

tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate (PubChem CID 139747260) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
PubChem CID139747260
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Nametetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
SMILESCOC(=O)C1=CCC2(C(=O)OC)C(C(=O)OC)CCC12C(=O)OC
InChIInChI=1S/C16H20O8/c1-21-11(17)9-5-7-16(14(20)24-4)10(12(18)22-2)6-8-15(9,16)13(19)23-3/h5,10H,6-8H2,1-4H3
InChIKeyILBCXFOQPHUBHZ-UHFFFAOYSA-N
XLogP0.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-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

Glaucanic acid
CID 101306742
pentalenolactone E(1-)
CID 70679014
Dimethyl norbornenedicarb oxylate
CID 89600870
trimethyl (1R,3aR,5Z,7E)-5-hydroxy-3a-methyl-1,2,3,4,9,9a-hexahydrocyclopenta[8]annulene-1,6,7-tricarboxylate
CID 54679370
Tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate
CID 5251115
methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
CID 11322671
Tetramethyl tricyclo[3.3.1.02,8]nona-3,6-diene-2,4,6,8-tetracarboxylate
CID 14967711
Heptamethyl cyclohepteneheptacarboxylate
CID 129816609
Bisdecyl norbornene dicarboxylate
CID 129840375
(3R,7E,10S)-9,10-diethyl-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
CID 134864163
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

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
The IUPAC name of tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate (CID 139747260) is tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
The canonical SMILES for tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate is COC(=O)C1=CCC2(C(=O)OC)C(C(=O)OC)CCC12C(=O)OC.
What is the InChIKey of tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
The InChIKey is ILBCXFOQPHUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c1-21-11(17)9-5-7-16(14(20)24-4)10(12(18)22-2)6-8-15(9,16)13(19)23-3/h5,10H,6-8H2,1-4H3.
What are the key properties of tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate?
tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate has a molecular weight of 340.33 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate is sourced from PubChem (CID 139747260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).