tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

C19H26O10 — CID 54691071

IUPACtetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[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)C(C)C1C2C(=O)OC
InChIInChI=1S/C19H26O10/c1-7-8(2)11(16(22)27-4)19(25)12(17(23)28-5)9(7)10(15(21)26-3)14(20)13(19)18(24)29-6/h7-9,11-13,20,25H,1-6H3
InChIKeyWTARNIIZXJFCAC-UHFFFAOYSA-N
MW414.41 g/mol
LogP-0.01
Rot. Bonds4

About tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate

tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (PubChem CID 54691071) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate
PubChem CID54691071
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Nametetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[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)C(C)C1C2C(=O)OC
InChIInChI=1S/C19H26O10/c1-7-8(2)11(16(22)27-4)19(25)12(17(23)28-5)9(7)10(15(21)26-3)14(20)13(19)18(24)29-6/h7-9,11-13,20,25H,1-6H3
InChIKeyWTARNIIZXJFCAC-UHFFFAOYSA-N
XLogP-0.01
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 5-0.01
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-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The IUPAC name of tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate (CID 54691071) is tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate.
What is the SMILES notation for tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The canonical SMILES for tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[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)C(C)C1C2C(=O)OC.
What is the InChIKey of tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
The InChIKey is WTARNIIZXJFCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O10/c1-7-8(2)11(16(22)27-4)19(25)12(17(23)28-5)9(7)10(15(21)26-3)14(20)13(19)18(24)29-6/h7-9,11-13,20,25H,1-6H3.
What are the key properties of tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate?
tetramethyl 3,5-dihydroxy-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate has a molecular weight of 414.41 g/mol, XLogP of -0.01, 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-7,8-dimethylbicyclo[3.3.1]non-2-ene-2,4,6,9-tetracarboxylate is sourced from PubChem (CID 54691071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).