6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C15H22O4 — CID 150491249

IUPAC6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCC34CCCCC3O4)OC2C1
InChIInChI=1S/C15H22O4/c16-13(17)10-4-6-15(12(9-10)19-15)8-7-14-5-2-1-3-11(14)18-14/h10-12H,1-9H2,(H,16,17)
InChIKeyHVVPEWVLVIGCDK-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.50
Rot. Bonds4

About 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 150491249) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID150491249
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCC34CCCCC3O4)OC2C1
InChIInChI=1S/C15H22O4/c16-13(17)10-4-6-15(12(9-10)19-15)8-7-14-5-2-1-3-11(14)18-14/h10-12H,1-9H2,(H,16,17)
InChIKeyHVVPEWVLVIGCDK-UHFFFAOYSA-N
XLogP2.50
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.50
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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Related Compounds

bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate;6-(7-oxabicyclo[4.1.0]heptan-1-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 175750856
2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid
CID 175319838
9-oxabicyclo[6.1.0]nonan-1-ylmethanol
CID 130147678
trihydroxy-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]silane
CID 141140187
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
2-[(1R,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethyl N-phenylcarbamate
CID 102321130
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methanol
CID 11019262
(6-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 6-propyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 23345868
7-oxabicyclo[4.1.0]heptan-1-ylmethyl 2,2-dimethylpropanoate
CID 174909794
2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl N-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)carbamate
CID 18522643
(1S)-1-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87456882
1-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane
CID 15441964

Frequently Asked Questions

What is the IUPAC name of 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 150491249) is 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)C1CCC2(CCC34CCCCC3O4)OC2C1.
What is the InChIKey of 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is HVVPEWVLVIGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c16-13(17)10-4-6-15(12(9-10)19-15)8-7-14-5-2-1-3-11(14)18-14/h10-12H,1-9H2,(H,16,17).
What are the key properties of 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 150491249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).