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

C13H18O3 — CID 42611771

IUPACmethyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC=C[C@@H]1CCC(C)(C)C2=O
InChIInChI=1S/C13H18O3/c1-12(2)8-6-9-5-4-7-13(9,10(12)14)11(15)16-3/h4-5,9H,6-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyBXBQFCHEIAPICH-RNCFNFMXSA-N
MW222.28 g/mol
LogP2.11
Rot. Bonds1

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

methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate (PubChem CID 42611771) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
PubChem CID42611771
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC=C[C@@H]1CCC(C)(C)C2=O
InChIInChI=1S/C13H18O3/c1-12(2)8-6-9-5-4-7-13(9,10(12)14)11(15)16-3/h4-5,9H,6-8H2,1-3H3/t9-,13+/m1/s1
InChIKeyBXBQFCHEIAPICH-RNCFNFMXSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.11
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'}

Analyze methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-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

Garcinielliptone O
CID 11246286
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73106016
methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
methyl (1R,3S,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145979506
methyl (1R,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145988157
methyl (1S,3R,4R,5S)-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 21590529
Methyl (4aS,5S,8aS)-5,8a-dimethyl-5-(4-methyl-3-penten-1-yl)-1-oxodecahydro-2-naphthalenecarboxylate
CID 14061231
dimethyl (4aS,9aS)-1,2,4,4a,7,8,9,9a-octahydrobenzo[7]annulene-3,3-dicarboxylate
CID 101945246
Ethyl alpha-acetyl-2-cyclohexene-1-acetate
CID 11009195
Bicyclo[2.2.2]oct-5-ene-2-carboxylic acid, 4-methyl-1-(1-methylethyl)-, methyl ester
CID 106942
Noreremophilane
CID 11424883
methyl (3aR,7aR)-1-methyl-6-oxo-4,5,7,7a-tetrahydro-3H-indene-3a-carboxylate
CID 9990629

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate (CID 42611771) is methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate is COC(=O)[C@@]12CC=C[C@@H]1CCC(C)(C)C2=O.
What is the InChIKey of methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
The InChIKey is BXBQFCHEIAPICH-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H18O3/c1-12(2)8-6-9-5-4-7-13(9,10(12)14)11(15)16-3/h4-5,9H,6-8H2,1-3H3/t9-,13+/m1/s1.
What are the key properties of methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate?
methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 42611771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).