tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate

C17H20O10 — CID 54682539

IUPACtetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)C2(C(=O)OC)CC(C(=O)OC)=C(O)C(C(=O)OC)(C1)C2
InChIInChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h18-19H,5-7H2,1-4H3
InChIKeyRTOPVTVAOFUQAH-UHFFFAOYSA-N
MW384.34 g/mol
LogP0.47
Rot. Bonds4

About tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate

tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate (PubChem CID 54682539) has the molecular formula C17H20O10 and a molecular weight of 384.34 g/mol. Its IUPAC name is tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
PubChem CID54682539
Molecular FormulaC17H20O10
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Nametetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate
SMILESCOC(=O)C1=C(O)C2(C(=O)OC)CC(C(=O)OC)=C(O)C(C(=O)OC)(C1)C2
InChIInChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h18-19H,5-7H2,1-4H3
InChIKeyRTOPVTVAOFUQAH-UHFFFAOYSA-N
XLogP0.47
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
The IUPAC name of tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate (CID 54682539) is tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
The canonical SMILES for tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate is COC(=O)C1=C(O)C2(C(=O)OC)CC(C(=O)OC)=C(O)C(C(=O)OC)(C1)C2.
What is the InChIKey of tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
The InChIKey is RTOPVTVAOFUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O10/c1-24-12(20)8-5-16(14(22)26-3)7-17(10(8)18,15(23)27-4)6-9(11(16)19)13(21)25-2/h18-19H,5-7H2,1-4H3.
What are the key properties of tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate?
tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate has a molecular weight of 384.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2,6-dihydroxybicyclo[3.3.1]nona-2,6-diene-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 54682539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).