bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate

C22H34O6 — CID 58908108

IUPACbis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
SMILESCC12CCC(COC(=O)CCCCC(=O)OCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C22H34O6/c1-21-9-7-15(11-17(21)27-21)13-25-19(23)5-3-4-6-20(24)26-14-16-8-10-22(2)18(12-16)28-22/h15-18H,3-14H2,1-2H3
InChIKeyRNLDYRMOEQZLRG-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.55
Rot. Bonds9

About bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate

bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate (PubChem CID 58908108) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate.

Molecular Properties

Compound Namebis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
PubChem CID58908108
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Namebis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
SMILESCC12CCC(COC(=O)CCCCC(=O)OCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C22H34O6/c1-21-9-7-15(11-17(21)27-21)13-25-19(23)5-3-4-6-20(24)26-14-16-8-10-22(2)18(12-16)28-22/h15-18H,3-14H2,1-2H3
InChIKeyRNLDYRMOEQZLRG-UHFFFAOYSA-N
XLogP3.55
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The IUPAC name of bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate (CID 58908108) is bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate.
What is the SMILES notation for bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The canonical SMILES for bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate is CC12CCC(COC(=O)CCCCC(=O)OCC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
The InChIKey is RNLDYRMOEQZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-21-9-7-15(11-17(21)27-21)13-25-19(23)5-3-4-6-20(24)26-14-16-8-10-22(2)18(12-16)28-22/h15-18H,3-14H2,1-2H3.
What are the key properties of bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate?
bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate has a molecular weight of 394.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate is sourced from PubChem (CID 58908108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).