6-oxabicyclo[3.1.1]heptane-7-carboxylic acid

C7H10O3 — CID 142745301

IUPAC6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CCCC1O2
InChIInChI=1S/C7H10O3/c8-7(9)6-4-2-1-3-5(6)10-4/h4-6H,1-3H2,(H,8,9)
InChIKeySLGKQOVAFBZHJS-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.64
Rot. Bonds1

About 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid

6-oxabicyclo[3.1.1]heptane-7-carboxylic acid (PubChem CID 142745301) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
PubChem CID142745301
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
SMILESO=C(O)C1C2CCCC1O2
InChIInChI=1S/C7H10O3/c8-7(9)6-4-2-1-3-5(6)10-4/h4-6H,1-3H2,(H,8,9)
InChIKeySLGKQOVAFBZHJS-UHFFFAOYSA-N
XLogP0.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
CID 130956156
(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 88911426
(1S,2S,3R,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99962491
(1R,2S,3S,4R)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98115616
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
(1S,2R,3R,4S)-3-(cyclohexylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98119148
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037

Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid?
The IUPAC name of 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid (CID 142745301) is 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid.
What is the SMILES notation for 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid?
The canonical SMILES for 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid is O=C(O)C1C2CCCC1O2.
What is the InChIKey of 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid?
The InChIKey is SLGKQOVAFBZHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-7(9)6-4-2-1-3-5(6)10-4/h4-6H,1-3H2,(H,8,9).
What are the key properties of 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid?
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid has a molecular weight of 142.15 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.1.1]heptane-7-carboxylic acid is sourced from PubChem (CID 142745301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).