methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate

C15H20O3 — CID 11265151

IUPACmethyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2CC3=CC(=O)C[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-14(13(17)18-3)6-9-4-10-5-11(16)7-15(10,2)12(9)8-14/h5,9,12H,4,6-8H2,1-3H3/t9-,12+,14-,15+/m0/s1
InChIKeyPMIDPXPGYHERDV-VFGSGVCASA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds1

About methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate

methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate (PubChem CID 11265151) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
PubChem CID11265151
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H]2CC3=CC(=O)C[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-14(13(17)18-3)6-9-4-10-5-11(16)7-15(10,2)12(9)8-14/h5,9,12H,4,6-8H2,1-3H3/t9-,12+,14-,15+/m0/s1
InChIKeyPMIDPXPGYHERDV-VFGSGVCASA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl phomopsenonate
CID 25229139
Subergorgic Acid
CID 11054000
Lfksrwrszvclfj-cpwyhzlmsa-
CID 13917014
1-Deoxy-11-oxopentalenate
CID 38356048
Subergorgic Acid Methyl Ester
CID 9992881
methyl (1R,5R,8S,9R)-2,5,9-trimethyl-4-oxotricyclo[6.3.0.01,5]undec-2-ene-3-carboxylate
CID 14682634
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
1-Deoxypentalenate
CID 70678894
Silphinene-15-oate
CID 170835690
methyl (1S,2S,5R,8R,9S)-2,5,9-trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylate
CID 12040935
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467
Flammulinol A
CID 101569461

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate?
The IUPAC name of methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate (CID 11265151) is methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate.
What is the SMILES notation for methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate?
The canonical SMILES for methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate is COC(=O)[C@@]1(C)C[C@@H]2CC3=CC(=O)C[C@@]3(C)[C@@H]2C1.
What is the InChIKey of methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate?
The InChIKey is PMIDPXPGYHERDV-VFGSGVCASA-N. The full InChI is InChI=1S/C15H20O3/c1-14(13(17)18-3)6-9-4-10-5-11(16)7-15(10,2)12(9)8-14/h5,9,12H,4,6-8H2,1-3H3/t9-,12+,14-,15+/m0/s1.
What are the key properties of methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate?
methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate is sourced from PubChem (CID 11265151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).