tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate

C18H20O8 — CID 5251115

IUPACtetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate
SMILESCOC(=O)C1=CC2(C(=O)OC)C3(C(=O)OC)C=C(C(=O)OC)C1(C)C23C
InChIInChI=1S/C18H20O8/c1-15-9(11(19)23-3)7-17(13(21)25-5)16(15,2)18(17,14(22)26-6)8-10(15)12(20)24-4/h7-8H,1-6H3
InChIKeyZLWFJGUNAKPCMZ-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.56
Rot. Bonds4

About tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate

tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate (PubChem CID 5251115) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate
PubChem CID5251115
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Nametetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate
SMILESCOC(=O)C1=CC2(C(=O)OC)C3(C(=O)OC)C=C(C(=O)OC)C1(C)C23C
InChIInChI=1S/C18H20O8/c1-15-9(11(19)23-3)7-17(13(21)25-5)16(15,2)18(17,14(22)26-6)8-10(15)12(20)24-4/h7-8H,1-6H3
InChIKeyZLWFJGUNAKPCMZ-UHFFFAOYSA-N
XLogP0.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate?
The IUPAC name of tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate (CID 5251115) is tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate?
The canonical SMILES for tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate is COC(=O)C1=CC2(C(=O)OC)C3(C(=O)OC)C=C(C(=O)OC)C1(C)C23C.
What is the InChIKey of tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate?
The InChIKey is ZLWFJGUNAKPCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8/c1-15-9(11(19)23-3)7-17(13(21)25-5)16(15,2)18(17,14(22)26-6)8-10(15)12(20)24-4/h7-8H,1-6H3.
What are the key properties of tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate?
tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate has a molecular weight of 364.35 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,4,6,8-tetracarboxylate is sourced from PubChem (CID 5251115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).