(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C9H12O5 — CID 118987233

IUPAC(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC[C@H]1C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1
InChIKeyYSNMFFYDVUEGJH-AZEWMMITSA-N
MW200.19 g/mol
LogP0.20
Rot. Bonds2

About (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 118987233) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID118987233
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESC[C@H]1C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1
InChIKeyYSNMFFYDVUEGJH-AZEWMMITSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid with MolForge

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Related Compounds

2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 87274105
(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 3065933
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
6-acetylsulfanyl-3-(5-acetylsulfanyl-3-carboxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl)oxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 138557194
(1S,2R,4S,5R,6R,7R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
CID 27817569
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1S,2R,3S,4S)-3,4-dimethylcyclohexane-1,2-dicarboxylic acid
CID 130754496
2,4-dimethyloxetane-3-carboxylic acid
CID 168766151
5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 19871360
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
CID 131165134

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 118987233) is (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is C[C@H]1C[C@@H]2O[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is YSNMFFYDVUEGJH-AZEWMMITSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 118987233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).