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

C9H12O4 — CID 59351997

IUPAC(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=O)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H12O4/c1-4(10)7-5-2-3-6(13-5)8(7)9(11)12/h5-8H,2-3H2,1H3,(H,11,12)/t5-,6+,7?,8?/m0/s1
InChIKeyQTIHSVLUFTWOSS-JAFIHTMFSA-N
MW184.19 g/mol
LogP0.45
Rot. Bonds2

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

(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59351997) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID59351997
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(=O)C1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C9H12O4/c1-4(10)7-5-2-3-6(13-5)8(7)9(11)12/h5-8H,2-3H2,1H3,(H,11,12)/t5-,6+,7?,8?/m0/s1
InChIKeyQTIHSVLUFTWOSS-JAFIHTMFSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130949991
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992
(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297201
(1S,2R,3S,4R)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922867
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719753
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
3-(2-methylsulfanylpropan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144846001

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 59351997) is (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(=O)C1C(C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QTIHSVLUFTWOSS-JAFIHTMFSA-N. The full InChI is InChI=1S/C9H12O4/c1-4(10)7-5-2-3-6(13-5)8(7)9(11)12/h5-8H,2-3H2,1H3,(H,11,12)/t5-,6+,7?,8?/m0/s1.
What are the key properties of (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59351997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).