(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C18H28O4 — CID 118972005

IUPAC(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC12CCC(COC(=O)C3CCC4(C)OC4(C)C3)CC1(C)O2
InChIInChI=1S/C18H28O4/c1-15-7-5-12(9-17(15,3)21-15)11-20-14(19)13-6-8-16(2)18(4,10-13)22-16/h12-13H,5-11H2,1-4H3
InChIKeyIMGZBPMRIHXZDD-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.22
Rot. Bonds3

About (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 118972005) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID118972005
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC12CCC(COC(=O)C3CCC4(C)OC4(C)C3)CC1(C)O2
InChIInChI=1S/C18H28O4/c1-15-7-5-12(9-17(15,3)21-15)11-20-14(19)13-6-8-16(2)18(4,10-13)22-16/h12-13H,5-11H2,1-4H3
InChIKeyIMGZBPMRIHXZDD-UHFFFAOYSA-N
XLogP3.22
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 118972005) is (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC12CCC(COC(=O)C3CCC4(C)OC4(C)C3)CC1(C)O2.
What is the InChIKey of (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IMGZBPMRIHXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-15-7-5-12(9-17(15,3)21-15)11-20-14(19)13-6-8-16(2)18(4,10-13)22-16/h12-13H,5-11H2,1-4H3.
What are the key properties of (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
(1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 118972005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).