(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H12O5 — CID 21155336

IUPAC(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)[C@H]2CC[C@H](O2)[C@@H]1C(=O)O
InChIInChI=1S/C9H12O5/c1-9(8(12)13)5-3-2-4(14-5)6(9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5+,6+,9+/m0/s1
InChIKeyXIUCRMDWTGSKBJ-BKIHBWCSSA-N
MW200.19 g/mol
LogP0.34
Rot. Bonds2

About (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 21155336) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID21155336
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)[C@H]2CC[C@H](O2)[C@@H]1C(=O)O
InChIInChI=1S/C9H12O5/c1-9(8(12)13)5-3-2-4(14-5)6(9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5+,6+,9+/m0/s1
InChIKeyXIUCRMDWTGSKBJ-BKIHBWCSSA-N
XLogP0.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 21155336) is (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is C[C@@]1(C(=O)O)[C@H]2CC[C@H](O2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is XIUCRMDWTGSKBJ-BKIHBWCSSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(8(12)13)5-3-2-4(14-5)6(9)7(10)11/h4-6H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-,5+,6+,9+/m0/s1.
What are the key properties of (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-2-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 21155336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).