(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C11H12O5 — CID 11629952

IUPAC(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)[C@@]2(C)C=C[C@]1(C)O2
InChIInChI=1S/C11H12O5/c1-10-4-5-11(2,16-10)7(9(14)15-3)6(10)8(12)13/h4-5H,1-3H3,(H,12,13)/t10-,11+/m1/s1
InChIKeyUCKCUURLVPHPCF-MNOVXSKESA-N
MW224.21 g/mol
LogP0.66
Rot. Bonds2

About (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 11629952) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID11629952
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)[C@@]2(C)C=C[C@]1(C)O2
InChIInChI=1S/C11H12O5/c1-10-4-5-11(2,16-10)7(9(14)15-3)6(10)8(12)13/h4-5H,1-3H3,(H,12,13)/t10-,11+/m1/s1
InChIKeyUCKCUURLVPHPCF-MNOVXSKESA-N
XLogP0.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 11629952) is (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)[C@@]2(C)C=C[C@]1(C)O2.
What is the InChIKey of (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is UCKCUURLVPHPCF-MNOVXSKESA-N. The full InChI is InChI=1S/C11H12O5/c1-10-4-5-11(2,16-10)7(9(14)15-3)6(10)8(12)13/h4-5H,1-3H3,(H,12,13)/t10-,11+/m1/s1.
What are the key properties of (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
(1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 11629952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).