(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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Related Compounds

4-amino-2-methyloxane-4-carboxylic acid
CID 10855758
6-(2-methyloxane-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514750
(2R)-spiro[2.5]octane-2-carboxylic acid
CID 10419388
1,7-dimethyl-8-oxa-2-azaspiro[4.5]decan-3-one
CID 66107621
7-methyl-1,8-dioxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165477859
2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
CID 130585344
6-(methylamino)spiro[2.5]octane-2-carboxylic acid
CID 129319663
[(2S,4R)-4-fluoro-2-methyloxan-4-yl]methanol
CID 142391496
ethane;6-methyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 144539411
(2R,3R)-5-oxaspiro[2.5]octane-2-carboxylic acid
CID 95364014
6-azaspiro[2.5]octane-2-carboxylic acid
CID 51342230
4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
CID 103377725

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).