methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate

C14H20O3 — CID 102280153

IUPACmethyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(C)=C[C@@H]1CCC(C)(C)C2=O
InChIInChI=1S/C14H20O3/c1-9-7-10-5-6-13(2,3)11(15)14(10,8-9)12(16)17-4/h7,10H,5-6,8H2,1-4H3/t10-,14-/m0/s1
InChIKeyOIADECZYHCKCMC-HZMBPMFUSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds1

About methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate

methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate (PubChem CID 102280153) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
PubChem CID102280153
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(C)=C[C@@H]1CCC(C)(C)C2=O
InChIInChI=1S/C14H20O3/c1-9-7-10-5-6-13(2,3)11(15)14(10,8-9)12(16)17-4/h7,10H,5-6,8H2,1-4H3/t10-,14-/m0/s1
InChIKeyOIADECZYHCKCMC-HZMBPMFUSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate (CID 102280153) is methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate is COC(=O)[C@@]12CC(C)=C[C@@H]1CCC(C)(C)C2=O.
What is the InChIKey of methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The InChIKey is OIADECZYHCKCMC-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-7-10-5-6-13(2,3)11(15)14(10,8-9)12(16)17-4/h7,10H,5-6,8H2,1-4H3/t10-,14-/m0/s1.
What are the key properties of methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
methyl (3aS,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate has a molecular weight of 236.31 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,7aS)-2,5,5-trimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 102280153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).