tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate

C16H18O8 — CID 10914705

IUPACtetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate
SMILESCOC(=O)C1=CCC2(C(=O)OC)C(C(=O)OC)=CCC12C(=O)OC
InChIInChI=1S/C16H18O8/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/h5-6H,7-8H2,1-4H3
InChIKeyWFGAADYUPODDIU-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.31
Rot. Bonds4

About tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate

tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate (PubChem CID 10914705) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate
PubChem CID10914705
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Nametetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate
SMILESCOC(=O)C1=CCC2(C(=O)OC)C(C(=O)OC)=CCC12C(=O)OC
InChIInChI=1S/C16H18O8/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/h5-6H,7-8H2,1-4H3
InChIKeyWFGAADYUPODDIU-UHFFFAOYSA-N
XLogP0.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.31
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 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate?
The IUPAC name of tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate (CID 10914705) is tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate.
What is the SMILES notation for tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate?
The canonical SMILES for tetramethyl 3,6-dihydropentalene-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 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate?
The InChIKey is WFGAADYUPODDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/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/h5-6H,7-8H2,1-4H3.
What are the key properties of tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate?
tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate has a molecular weight of 338.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3,6-dihydropentalene-1,3a,4,6a-tetracarboxylate is sourced from PubChem (CID 10914705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).