bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate

C14H20O5 — CID 18522639

IUPACbis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate
SMILESO=C(O)OC(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O5/c15-14(16)19-13(7-1-3-9-11(5-7)17-9)8-2-4-10-12(6-8)18-10/h7-13H,1-6H2,(H,15,16)
InChIKeyIVKSGFAWZLHWRH-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.18
Rot. Bonds3

About bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate

bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate (PubChem CID 18522639) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate.

Molecular Properties

Compound Namebis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate
PubChem CID18522639
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namebis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate
SMILESO=C(O)OC(C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C14H20O5/c15-14(16)19-13(7-1-3-9-11(5-7)17-9)8-2-4-10-12(6-8)18-10/h7-13H,1-6H2,(H,15,16)
InChIKeyIVKSGFAWZLHWRH-UHFFFAOYSA-N
XLogP2.18
TPSA71.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate?
The IUPAC name of bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate (CID 18522639) is bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate.
What is the SMILES notation for bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate?
The canonical SMILES for bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate is O=C(O)OC(C1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate?
The InChIKey is IVKSGFAWZLHWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c15-14(16)19-13(7-1-3-9-11(5-7)17-9)8-2-4-10-12(6-8)18-10/h7-13H,1-6H2,(H,15,16).
What are the key properties of bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate?
bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate has a molecular weight of 268.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-oxabicyclo[4.1.0]heptan-3-yl)methyl hydrogen carbonate is sourced from PubChem (CID 18522639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).