methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate

C15H22O4 — CID 101496614

IUPACmethyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)[C@@H]3C[C@H](OC)C[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C15H22O4/c1-15-7-10(14(17)19-3)13(16)12(15)5-8-4-9(18-2)6-11(8)15/h8-12H,4-7H2,1-3H3/t8-,9-,10?,11-,12+,15+/m1/s1
InChIKeyWKIIRUMEHYWSNW-JQVKWWPZSA-N
MW266.34 g/mol
LogP1.82
Rot. Bonds2

About methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate

methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate (PubChem CID 101496614) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
PubChem CID101496614
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)C1C[C@@]2(C)[C@@H]3C[C@H](OC)C[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C15H22O4/c1-15-7-10(14(17)19-3)13(16)12(15)5-8-4-9(18-2)6-11(8)15/h8-12H,4-7H2,1-3H3/t8-,9-,10?,11-,12+,15+/m1/s1
InChIKeyWKIIRUMEHYWSNW-JQVKWWPZSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate with MolForge

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Related Compounds

diethyl 5-oxohexahydropentalene-2,2(1H)-dicarboxylate
CID 15647195
1H,4H-3a,6a-Propanopentalene-1,3,4,6-tetracarboxylic acid, tetrahydro-7-methyl-2,5-dioxo-, tetramethyl ester
CID 366352
[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
Ethyl 2-oxooctahydropentalene-1-carboxylate
CID 77238189
dimethyl (3aS,4aS,7aR,7bR)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373749
dimethyl (3aR,4aS,7aR,7bS)-2-oxo-3,3a,4,4a,5,6,7a,7b-octahydropentaleno[6,5-b]furan-7,7-dicarboxylate
CID 101373751
methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 101439966
diethyl (3aS,3bR,6aR,7aS)-7a-hydroxy-3-oxo-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-5,5-dicarboxylate
CID 101853925
diethyl (3aS,3bR,6aR,7aS)-7a-hydroxy-3a-methyl-3-oxo-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-5,5-dicarboxylate
CID 101853927
methyl (1S,3S,5R,7R,8S,11S,12S)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate
CID 135022303
methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate
CID 135022304
diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 135036865

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
The IUPAC name of methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate (CID 101496614) is methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate.
What is the SMILES notation for methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
The canonical SMILES for methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate is COC(=O)C1C[C@@]2(C)[C@@H]3C[C@H](OC)C[C@@H]3C[C@H]2C1=O.
What is the InChIKey of methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
The InChIKey is WKIIRUMEHYWSNW-JQVKWWPZSA-N. The full InChI is InChI=1S/C15H22O4/c1-15-7-10(14(17)19-3)13(16)12(15)5-8-4-9(18-2)6-11(8)15/h8-12H,4-7H2,1-3H3/t8-,9-,10?,11-,12+,15+/m1/s1.
What are the key properties of methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3aR,3bS,6aR,7aS)-2-methoxy-3b-methyl-6-oxo-2,3,3a,4,5,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate is sourced from PubChem (CID 101496614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).