bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate

C17H26O5 — CID 18343657

IUPACbis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate
SMILESCC(OC(=O)OC(C)C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C17H26O5/c1-9(11-3-5-13-15(7-11)21-13)19-17(18)20-10(2)12-4-6-14-16(8-12)22-14/h9-16H,3-8H2,1-2H3
InChIKeyZKNULMOIRUSSNM-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.05
Rot. Bonds4

About bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate

bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate (PubChem CID 18343657) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate
PubChem CID18343657
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namebis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate
SMILESCC(OC(=O)OC(C)C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C17H26O5/c1-9(11-3-5-13-15(7-11)21-13)19-17(18)20-10(2)12-4-6-14-16(8-12)22-14/h9-16H,3-8H2,1-2H3
InChIKeyZKNULMOIRUSSNM-UHFFFAOYSA-N
XLogP3.05
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate?
The IUPAC name of bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate (CID 18343657) is bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate.
What is the SMILES notation for bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate?
The canonical SMILES for bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate is CC(OC(=O)OC(C)C1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate?
The InChIKey is ZKNULMOIRUSSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-9(11-3-5-13-15(7-11)21-13)19-17(18)20-10(2)12-4-6-14-16(8-12)22-14/h9-16H,3-8H2,1-2H3.
What are the key properties of bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate?
bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate has a molecular weight of 310.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl] carbonate is sourced from PubChem (CID 18343657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).