(1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

C11H16O4 — CID 869513

IUPAC(1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(C)[C@@]12CC[C@H](C(=O)O)[C@@H](C1)C(=O)O2
InChIInChI=1S/C11H16O4/c1-6(2)11-4-3-7(9(12)13)8(5-11)10(14)15-11/h6-8H,3-5H2,1-2H3,(H,12,13)/t7-,8+,11+/m0/s1
InChIKeyIXNJPLJCFRKZMH-VAOFZXAKSA-N
MW212.24 g/mol
LogP1.44
Rot. Bonds2

About (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 869513) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID869513
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(C)[C@@]12CC[C@H](C(=O)O)[C@@H](C1)C(=O)O2
InChIInChI=1S/C11H16O4/c1-6(2)11-4-3-7(9(12)13)8(5-11)10(14)15-11/h6-8H,3-5H2,1-2H3,(H,12,13)/t7-,8+,11+/m0/s1
InChIKeyIXNJPLJCFRKZMH-VAOFZXAKSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Related Compounds

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CID 71446662
3,6-dimethyl-6-propan-2-yloxan-2-one
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trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
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CID 134223782
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 172618502
4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
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4,4-dimethyl-2-(5-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 113297404

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid (CID 869513) is (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid is CC(C)[C@@]12CC[C@H](C(=O)O)[C@@H](C1)C(=O)O2.
What is the InChIKey of (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is IXNJPLJCFRKZMH-VAOFZXAKSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(2)11-4-3-7(9(12)13)8(5-11)10(14)15-11/h6-8H,3-5H2,1-2H3,(H,12,13)/t7-,8+,11+/m0/s1.
What are the key properties of (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-7-oxo-5-propan-2-yl-6-oxabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 869513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).