methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C12H19BrO2 — CID 124921340

IUPACmethyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1Br
InChIInChI=1S/C12H19BrO2/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h8-11H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyVHRHVTRJERUPBV-ZDCRXTMVSA-N
MW275.19 g/mol
LogP3.14
Rot. Bonds1

About methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 124921340) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID124921340
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Namemethyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1Br
InChIInChI=1S/C12H19BrO2/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h8-11H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1
InChIKeyVHRHVTRJERUPBV-ZDCRXTMVSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-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

methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl 4-methylbicyclo[3.3.2]decane-2-carboxylate
CID 143331432
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
methyl 4-cyclohexylpyrrolidine-3-carboxylate
CID 114486447
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl 2-bromocyclopentane-1-carboxylate
CID 165357827
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 124921340) is methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1Br.
What is the InChIKey of methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is VHRHVTRJERUPBV-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h8-11H,2-7H2,1H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 275.19 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 124921340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).