methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H18Cl2O4 — CID 54464300

IUPACmethyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(Cl)CCC2OC2C1C1(Cl)CCC2OC2C1
InChIInChI=1S/C14H18Cl2O4/c1-18-12(17)14(16)5-3-8-10(20-8)11(14)13(15)4-2-7-9(6-13)19-7/h7-11H,2-6H2,1H3
InChIKeyXDTVMOBHBACEEP-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.24
Rot. Bonds2

About methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 54464300) has the molecular formula C14H18Cl2O4 and a molecular weight of 321.20 g/mol. Its IUPAC name is methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID54464300
Molecular FormulaC14H18Cl2O4
Molecular Weight321.20 g/mol
Exact Mass320.06
IUPAC Namemethyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC(=O)C1(Cl)CCC2OC2C1C1(Cl)CCC2OC2C1
InChIInChI=1S/C14H18Cl2O4/c1-18-12(17)14(16)5-3-8-10(20-8)11(14)13(15)4-2-7-9(6-13)19-7/h7-11H,2-6H2,1H3
InChIKeyXDTVMOBHBACEEP-UHFFFAOYSA-N
XLogP2.24
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 54464300) is methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is COC(=O)C1(Cl)CCC2OC2C1C1(Cl)CCC2OC2C1.
What is the InChIKey of methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is XDTVMOBHBACEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O4/c1-18-12(17)14(16)5-3-8-10(20-8)11(14)13(15)4-2-7-9(6-13)19-7/h7-11H,2-6H2,1H3.
What are the key properties of methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 321.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(3-chloro-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 54464300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).