(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

C15H20O4 — CID 124822405

IUPAC(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C15H20O4/c1-7(2)6-19-15(18)13-9-4-3-8(10-5-11(9)10)12(13)14(16)17/h3-4,7-13H,5-6H2,1-2H3,(H,16,17)/t8-,9-,10-,11+,12-,13+/m0/s1
InChIKeyRPZJMJRGOQQUHY-LVTVNPDKSA-N
MW264.32 g/mol
LogP1.95
Rot. Bonds4

About (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid

(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (PubChem CID 124822405) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
PubChem CID124822405
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
SMILESCC(C)COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@@H]1C(=O)O
InChIInChI=1S/C15H20O4/c1-7(2)6-19-15(18)13-9-4-3-8(10-5-11(9)10)12(13)14(16)17/h3-4,7-13H,5-6H2,1-2H3,(H,16,17)/t8-,9-,10-,11+,12-,13+/m0/s1
InChIKeyRPZJMJRGOQQUHY-LVTVNPDKSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid (CID 124822405) is (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is CC(C)COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C[C@H]23)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
The InChIKey is RPZJMJRGOQQUHY-LVTVNPDKSA-N. The full InChI is InChI=1S/C15H20O4/c1-7(2)6-19-15(18)13-9-4-3-8(10-5-11(9)10)12(13)14(16)17/h3-4,7-13H,5-6H2,1-2H3,(H,16,17)/t8-,9-,10-,11+,12-,13+/m0/s1.
What are the key properties of (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid?
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid is sourced from PubChem (CID 124822405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).