(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C13H16O4 — CID 67496280

IUPAC(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCCOC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C13H16O4/c1-2-17-12(16)10-8-4-3-7(9(10)11(14)15)13(8)5-6-13/h3-4,7-10H,2,5-6H2,1H3,(H,14,15)/t7-,8+,9-,10-/m1/s1
InChIKeyYSSJYDMFGABDCG-UTINFBMNSA-N
MW236.27 g/mol
LogP1.46
Rot. Bonds3

About (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 67496280) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID67496280
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCCOC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C13H16O4/c1-2-17-12(16)10-8-4-3-7(9(10)11(14)15)13(8)5-6-13/h3-4,7-10H,2,5-6H2,1H3,(H,14,15)/t7-,8+,9-,10-/m1/s1
InChIKeyYSSJYDMFGABDCG-UTINFBMNSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 67496280) is (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is CCOC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is YSSJYDMFGABDCG-UTINFBMNSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-17-12(16)10-8-4-3-7(9(10)11(14)15)13(8)5-6-13/h3-4,7-10H,2,5-6H2,1H3,(H,14,15)/t7-,8+,9-,10-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-ethoxycarbonylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 67496280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).