7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H20O4 — CID 19870718

IUPAC7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1(C(=O)OC23CCCCC2O3)CCC2OC2C1
InChIInChI=1S/C14H20O4/c1-13(7-5-9-10(8-13)16-9)12(15)18-14-6-3-2-4-11(14)17-14/h9-11H,2-8H2,1H3
InChIKeyGTMQPWFIFTTZOK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds2

About 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 19870718) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID19870718
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1(C(=O)OC23CCCCC2O3)CCC2OC2C1
InChIInChI=1S/C14H20O4/c1-13(7-5-9-10(8-13)16-9)12(15)18-14-6-3-2-4-11(14)17-14/h9-11H,2-8H2,1H3
InChIKeyGTMQPWFIFTTZOK-UHFFFAOYSA-N
XLogP2.16
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
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 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 19870718) is 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1(C(=O)OC23CCCCC2O3)CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is GTMQPWFIFTTZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(7-5-9-10(8-13)16-9)12(15)18-14-6-3-2-4-11(14)17-14/h9-11H,2-8H2,1H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-1-yl 3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 19870718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).