(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid

C13H12O4 — CID 97034444

IUPAC(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
SMILESCCc1ccc2c(c1)C(=O)[C@H]1C[C@@]1(C(=O)O)O2
InChIInChI=1S/C13H12O4/c1-2-7-3-4-10-8(5-7)11(14)9-6-13(9,17-10)12(15)16/h3-5,9H,2,6H2,1H3,(H,15,16)/t9-,13-/m1/s1
InChIKeyLZRIKWBDKHKVBI-NOZJJQNGSA-N
MW232.23 g/mol
LogP1.67
Rot. Bonds2

About (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid

(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid (PubChem CID 97034444) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid.

Molecular Properties

Compound Name(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
PubChem CID97034444
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid
SMILESCCc1ccc2c(c1)C(=O)[C@H]1C[C@@]1(C(=O)O)O2
InChIInChI=1S/C13H12O4/c1-2-7-3-4-10-8(5-7)11(14)9-6-13(9,17-10)12(15)16/h3-5,9H,2,6H2,1H3,(H,15,16)/t9-,13-/m1/s1
InChIKeyLZRIKWBDKHKVBI-NOZJJQNGSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
The IUPAC name of (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid (CID 97034444) is (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid.
What is the SMILES notation for (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
The canonical SMILES for (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid is CCc1ccc2c(c1)C(=O)[C@H]1C[C@@]1(C(=O)O)O2.
What is the InChIKey of (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
The InChIKey is LZRIKWBDKHKVBI-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-7-3-4-10-8(5-7)11(14)9-6-13(9,17-10)12(15)16/h3-5,9H,2,6H2,1H3,(H,15,16)/t9-,13-/m1/s1.
What are the key properties of (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid?
(1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7aS)-5-ethyl-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylic acid is sourced from PubChem (CID 97034444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).