bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C34H50O10 — CID 175750856

IUPACbis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.O=C(O)C1CCC2(CC34CCCCC3O4)OC2C1
InChIInChI=1S/C20H30O6.C14H20O4/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16;15-12(16)9-4-6-14(11(7-9)18-14)8-13-5-2-1-3-10(13)17-13/h13-18H,1-12H2;9-11H,1-8H2,(H,15,16)
InChIKeyIJDCZWGWLIGLBG-UHFFFAOYSA-N
MW618.76 g/mol
LogP4.88
Rot. Bonds12

About bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 175750856) has the molecular formula C34H50O10 and a molecular weight of 618.76 g/mol. Its IUPAC name is bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Namebis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID175750856
Molecular FormulaC34H50O10
Molecular Weight618.76 g/mol
Exact Mass618.34
IUPAC Namebis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.O=C(O)C1CCC2(CC34CCCCC3O4)OC2C1
InChIInChI=1S/C20H30O6.C14H20O4/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16;15-12(16)9-4-6-14(11(7-9)18-14)8-13-5-2-1-3-10(13)17-13/h13-18H,1-12H2;9-11H,1-8H2,(H,15,16)
InChIKeyIJDCZWGWLIGLBG-UHFFFAOYSA-N
XLogP4.88
TPSA140.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.76
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 175750856) is bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(CCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.O=C(O)C1CCC2(CC34CCCCC3O4)OC2C1.
What is the InChIKey of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is IJDCZWGWLIGLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6.C14H20O4/c21-19(23-11-13-5-7-15-17(9-13)25-15)3-1-2-4-20(22)24-12-14-6-8-16-18(10-14)26-16;15-12(16)9-4-6-14(11(7-9)18-14)8-13-5-2-1-3-10(13)17-13/h13-18H,1-12H2;9-11H,1-8H2,(H,15,16).
What are the key properties of bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 618.76 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 175750856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).