(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C8H12O3 — CID 96995808

IUPAC(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-8(7(9)10)4-5-2-3-6(8)11-5/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+,8+/m1/s1
InChIKeyMGBWQWATKAXZEU-CHKWXVPMSA-N
MW156.18 g/mol
LogP1.03
Rot. Bonds1

About (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 96995808) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID96995808
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-8(7(9)10)4-5-2-3-6(8)11-5/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+,8+/m1/s1
InChIKeyMGBWQWATKAXZEU-CHKWXVPMSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 96995808) is (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is C[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MGBWQWATKAXZEU-CHKWXVPMSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(7(9)10)4-5-2-3-6(8)11-5/h5-6H,2-4H2,1H3,(H,9,10)/t5-,6+,8+/m1/s1.
What are the key properties of (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 96995808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).