tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

C17H22O10 — CID 54697666

IUPACtetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)CCC1C2C(=O)OC
InChIInChI=1S/C17H22O10/c1-24-13(19)8-6-5-7-9(14(20)25-2)12(18)11(16(22)27-4)17(8,23)10(7)15(21)26-3/h7-8,10-11,18,23H,5-6H2,1-4H3
InChIKeyFTIXWUBFTAXERU-UHFFFAOYSA-N
MW386.35 g/mol
LogP-0.51
Rot. Bonds4

About tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54697666) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54697666
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Nametetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
SMILESCOC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)CCC1C2C(=O)OC
InChIInChI=1S/C17H22O10/c1-24-13(19)8-6-5-7-9(14(20)25-2)12(18)11(16(22)27-4)17(8,23)10(7)15(21)26-3/h7-8,10-11,18,23H,5-6H2,1-4H3
InChIKeyFTIXWUBFTAXERU-UHFFFAOYSA-N
XLogP-0.51
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 5-0.51
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 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54697666) is tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)CCC1C2C(=O)OC.
What is the InChIKey of tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is FTIXWUBFTAXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O10/c1-24-13(19)8-6-5-7-9(14(20)25-2)12(18)11(16(22)27-4)17(8,23)10(7)15(21)26-3/h7-8,10-11,18,23H,5-6H2,1-4H3.
What are the key properties of tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate has a molecular weight of 386.35 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54697666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).