2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid

C14H20O4 — CID 23459341

IUPAC2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CC2CCCC3OC23)CCC2CC1O2
InChIInChI=1S/C14H20O4/c15-13(16)14(5-4-9-6-11(14)17-9)7-8-2-1-3-10-12(8)18-10/h8-12H,1-7H2,(H,15,16)
InChIKeySGBHDQGVMMKNRT-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.97
Rot. Bonds3

About 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid

2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid (PubChem CID 23459341) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
PubChem CID23459341
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(CC2CCCC3OC23)CCC2CC1O2
InChIInChI=1S/C14H20O4/c15-13(16)14(5-4-9-6-11(14)17-9)7-8-2-1-3-10-12(8)18-10/h8-12H,1-7H2,(H,15,16)
InChIKeySGBHDQGVMMKNRT-UHFFFAOYSA-N
XLogP1.97
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid (CID 23459341) is 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid is O=C(O)C1(CC2CCCC3OC23)CCC2CC1O2.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
The InChIKey is SGBHDQGVMMKNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c15-13(16)14(5-4-9-6-11(14)17-9)7-8-2-1-3-10-12(8)18-10/h8-12H,1-7H2,(H,15,16).
What are the key properties of 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid?
2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]heptan-2-ylmethyl)-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23459341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).