methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate

C13H16O3 — CID 10608944

IUPACmethyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate
SMILESCOC(=O)C1C2CCC(=O)C2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C13H16O3/c1-16-13(15)12-8-4-2-3-7(8)11-9(12)5-6-10(11)14/h2-3,7-9,11-12H,4-6H2,1H3/t7-,8+,9?,11?,12?/m0/s1
InChIKeyJHCMAZANIGVDRZ-DRRLARJYSA-N
MW220.27 g/mol
LogP1.58
Rot. Bonds1

About methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate

methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate (PubChem CID 10608944) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate.

Molecular Properties

Compound Namemethyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate
PubChem CID10608944
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate
SMILESCOC(=O)C1C2CCC(=O)C2[C@H]2C=CC[C@@H]12
InChIInChI=1S/C13H16O3/c1-16-13(15)12-8-4-2-3-7(8)11-9(12)5-6-10(11)14/h2-3,7-9,11-12H,4-6H2,1H3/t7-,8+,9?,11?,12?/m0/s1
InChIKeyJHCMAZANIGVDRZ-DRRLARJYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate 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 methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate?
The IUPAC name of methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate (CID 10608944) is methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate.
What is the SMILES notation for methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate?
The canonical SMILES for methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate is COC(=O)C1C2CCC(=O)C2[C@H]2C=CC[C@@H]12.
What is the InChIKey of methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate?
The InChIKey is JHCMAZANIGVDRZ-DRRLARJYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(15)12-8-4-2-3-7(8)11-9(12)5-6-10(11)14/h2-3,7-9,11-12H,4-6H2,1H3/t7-,8+,9?,11?,12?/m0/s1.
What are the key properties of methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate?
methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3bS,6aR)-3-oxo-1,2,3a,3b,6,6a,7,7a-octahydrocyclopenta[a]pentalene-7-carboxylate is sourced from PubChem (CID 10608944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).