(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid

C8H12O3 — CID 130956156

IUPAC(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CCC[C@H]1OC2
InChIInChI=1S/C8H12O3/c9-8(10)7-5-2-1-3-6(7)11-4-5/h5-7H,1-4H2,(H,9,10)/t5-,6-,7?/m1/s1
InChIKeyORCVDMLAMBDZQO-CQMSUOBXSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds1

About (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130956156) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID130956156
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)C1[C@@H]2CCC[C@H]1OC2
InChIInChI=1S/C8H12O3/c9-8(10)7-5-2-1-3-6(7)11-4-5/h5-7H,1-4H2,(H,9,10)/t5-,6-,7?/m1/s1
InChIKeyORCVDMLAMBDZQO-CQMSUOBXSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
bicyclo[3.2.1]octane-8-carboxylic acid
CID 69144548
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-3-carboxylic acid
CID 119031456
(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
CID 68999663
6-cyclopentyloxane-2-carboxylic acid
CID 130585212
(3S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-carboxylic acid
CID 124748850
2-oxatricyclo[5.4.0.04,8]undecane
CID 91210751
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
CID 15748739
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
4-cyclobutyloxane-3-carboxylic acid
CID 84769408

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid (CID 130956156) is (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)C1[C@@H]2CCC[C@H]1OC2.
What is the InChIKey of (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is ORCVDMLAMBDZQO-CQMSUOBXSA-N. The full InChI is InChI=1S/C8H12O3/c9-8(10)7-5-2-1-3-6(7)11-4-5/h5-7H,1-4H2,(H,9,10)/t5-,6-,7?/m1/s1.
What are the key properties of (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-oxabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130956156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).