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

C8H10O4 — CID 88911426

IUPAC(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=CC1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H10O4/c9-3-4-5-1-2-6(12-5)7(4)8(10)11/h3-7H,1-2H2,(H,10,11)/t4?,5-,6+,7?/m0/s1
InChIKeyUQRKXAMLRXBEKW-BJBIKLFWSA-N
MW170.16 g/mol
LogP0.06
Rot. Bonds2

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

(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 88911426) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID88911426
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=CC1C(C(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H10O4/c9-3-4-5-1-2-6(12-5)7(4)8(10)11/h3-7H,1-2H2,(H,10,11)/t4?,5-,6+,7?/m0/s1
InChIKeyUQRKXAMLRXBEKW-BJBIKLFWSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 88911426) is (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=CC1C(C(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UQRKXAMLRXBEKW-BJBIKLFWSA-N. The full InChI is InChI=1S/C8H10O4/c9-3-4-5-1-2-6(12-5)7(4)8(10)11/h3-7H,1-2H2,(H,10,11)/t4?,5-,6+,7?/m0/s1.
What are the key properties of (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-formyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 88911426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).