methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate

C14H20O3 — CID 10868296

IUPACmethyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)C=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C14H20O3/c1-13(2)6-9-5-11(15)14(3,10(9)7-13)8-12(16)17-4/h5,10H,6-8H2,1-4H3/t10-,14+/m1/s1
InChIKeyFJEGGYQLFLWLMM-YGRLFVJLSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate

methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate (PubChem CID 10868296) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate
PubChem CID10868296
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate
SMILESCOC(=O)C[C@]1(C)C(=O)C=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C14H20O3/c1-13(2)6-9-5-11(15)14(3,10(9)7-13)8-12(16)17-4/h5,10H,6-8H2,1-4H3/t10-,14+/m1/s1
InChIKeyFJEGGYQLFLWLMM-YGRLFVJLSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate with MolForge

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Related Compounds

(3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahydro-cyclopenta[b]furan-2-one
CID 44331389
(3S,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahydro-cyclopenta[b]furan-2-one
CID 44331436
Ethyl 5-oxo-1,2,3,3a,4,5-hexahydropentalene-3a-carboxylate
CID 12435736
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
methyl (4S)-6-oxo-1,2,3,3a,4,5-hexahydroindene-4-carboxylate
CID 359547
2-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-4-oxo-, methyl ester
CID 10751618
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate (CID 10868296) is methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate is COC(=O)C[C@]1(C)C(=O)C=C2CC(C)(C)C[C@H]21.
What is the InChIKey of methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate?
The InChIKey is FJEGGYQLFLWLMM-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)6-9-5-11(15)14(3,10(9)7-13)8-12(16)17-4/h5,10H,6-8H2,1-4H3/t10-,14+/m1/s1.
What are the key properties of methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate?
methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate has a molecular weight of 236.31 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6aR)-1,5,5-trimethyl-2-oxo-6,6a-dihydro-4H-pentalen-1-yl]acetate is sourced from PubChem (CID 10868296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).