(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid

C9H14O3 — CID 124708919

IUPAC(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid
SMILESC[C@@H]1C[C@@]2(CCO1)C[C@H]2C(=O)O
InChIInChI=1S/C9H14O3/c1-6-4-9(2-3-12-6)5-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1
InChIKeyDOXNJAUSMFCCSE-FJXKBIBVSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds1

About (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid

(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid (PubChem CID 124708919) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid
PubChem CID124708919
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid
SMILESC[C@@H]1C[C@@]2(CCO1)C[C@H]2C(=O)O
InChIInChI=1S/C9H14O3/c1-6-4-9(2-3-12-6)5-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1
InChIKeyDOXNJAUSMFCCSE-FJXKBIBVSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid (CID 124708919) is (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid is C[C@@H]1C[C@@]2(CCO1)C[C@H]2C(=O)O.
What is the InChIKey of (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is DOXNJAUSMFCCSE-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-9(2-3-12-6)5-7(9)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)/t6-,7+,9+/m1/s1.
What are the key properties of (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid?
(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 124708919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).