tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

C18H24O10 — CID 54687037

IUPACtetramethyl 3,5-dihydroxy-7-methylbicyclo[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)C(C)CC1C2C(=O)OC
InChIInChI=1S/C18H24O10/c1-7-6-8-9(14(20)25-2)13(19)12(17(23)28-5)18(24,10(7)15(21)26-3)11(8)16(22)27-4/h7-8,10-12,19,24H,6H2,1-5H3
InChIKeyMRGZUAQTUKEBIR-UHFFFAOYSA-N
MW400.38 g/mol
LogP-0.26
Rot. Bonds4

About tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54687037) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54687037
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Nametetramethyl 3,5-dihydroxy-7-methylbicyclo[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)C(C)CC1C2C(=O)OC
InChIInChI=1S/C18H24O10/c1-7-6-8-9(14(20)25-2)13(19)12(17(23)28-5)18(24,10(7)15(21)26-3)11(8)16(22)27-4/h7-8,10-12,19,24H,6H2,1-5H3
InChIKeyMRGZUAQTUKEBIR-UHFFFAOYSA-N
XLogP-0.26
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 5-0.26
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-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54687037) is tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl 3,5-dihydroxy-7-methylbicyclo[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)C(C)CC1C2C(=O)OC.
What is the InChIKey of tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is MRGZUAQTUKEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O10/c1-7-6-8-9(14(20)25-2)13(19)12(17(23)28-5)18(24,10(7)15(21)26-3)11(8)16(22)27-4/h7-8,10-12,19,24H,6H2,1-5H3.
What are the key properties of tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate has a molecular weight of 400.38 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3,5-dihydroxy-7-methylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54687037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).