methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

C12H18O3 — CID 101439966

IUPACmethyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C12H18O3/c1-12(2)5-7-4-9(13)10(8(7)6-12)11(14)15-3/h7-8,10H,4-6H2,1-3H3/t7-,8+,10?/m1/s1
InChIKeyCKHCEYGPWAJTHH-HHCGNCNQSA-N
MW210.27 g/mol
LogP1.80
Rot. Bonds1

About methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 101439966) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
PubChem CID101439966
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H]2CC(C)(C)C[C@H]12
InChIInChI=1S/C12H18O3/c1-12(2)5-7-4-9(13)10(8(7)6-12)11(14)15-3/h7-8,10H,4-6H2,1-3H3/t7-,8+,10?/m1/s1
InChIKeyCKHCEYGPWAJTHH-HHCGNCNQSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (CID 101439966) is methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is COC(=O)C1C(=O)C[C@@H]2CC(C)(C)C[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is CKHCEYGPWAJTHH-HHCGNCNQSA-N. The full InChI is InChI=1S/C12H18O3/c1-12(2)5-7-4-9(13)10(8(7)6-12)11(14)15-3/h7-8,10H,4-6H2,1-3H3/t7-,8+,10?/m1/s1.
What are the key properties of methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 101439966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).