methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate

C12H14O3 — CID 135080869

IUPACmethyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C[C@@H]1CC=CC2
InChIInChI=1S/C12H14O3/c1-15-11(14)12-6-3-2-4-9(12)8-10(13)5-7-12/h2-3,5,7,9H,4,6,8H2,1H3/t9-,12-/m0/s1
InChIKeyRAUGBRCZARHPCS-CABZTGNLSA-N
MW206.24 g/mol
LogP1.64
Rot. Bonds1

About methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate

methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate (PubChem CID 135080869) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
PubChem CID135080869
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=CC(=O)C[C@@H]1CC=CC2
InChIInChI=1S/C12H14O3/c1-15-11(14)12-6-3-2-4-9(12)8-10(13)5-7-12/h2-3,5,7,9H,4,6,8H2,1H3/t9-,12-/m0/s1
InChIKeyRAUGBRCZARHPCS-CABZTGNLSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate with MolForge

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Related Compounds

4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
Ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylatato
CID 223002
Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate
CID 11019249
Methyl 1-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 12563054
Methyl 3-epi-4,5-didehydrojasmonate
CID 101417752
Methyl 2-methyl-6-(2-methylpropyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 3745032
Methyl 4,5-didehydrojasmonate
CID 10977032
ethyl (1S,6R)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 12592662
ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 24884234

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate (CID 135080869) is methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12C=CC(=O)C[C@@H]1CC=CC2.
What is the InChIKey of methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
The InChIKey is RAUGBRCZARHPCS-CABZTGNLSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-11(14)12-6-3-2-4-9(12)8-10(13)5-7-12/h2-3,5,7,9H,4,6,8H2,1H3/t9-,12-/m0/s1.
What are the key properties of methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 135080869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).