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

C13H20O3 — CID 134975616

IUPACmethyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)CC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H20O3/c1-13(12(15)16-2)10-6-4-3-5-9(10)7-8-11(13)14/h9-10H,3-8H2,1-2H3/t9-,10+,13-/m0/s1
InChIKeyVCYLBWSQSBHLBG-CWSCBRNRSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds1

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

methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 134975616) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID134975616
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)CC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C13H20O3/c1-13(12(15)16-2)10-6-4-3-5-9(10)7-8-11(13)14/h9-10H,3-8H2,1-2H3/t9-,10+,13-/m0/s1
InChIKeyVCYLBWSQSBHLBG-CWSCBRNRSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 134975616) is methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@]1(C)C(=O)CC[C@@H]2CCCC[C@H]21.
What is the InChIKey of methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is VCYLBWSQSBHLBG-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(12(15)16-2)10-6-4-3-5-9(10)7-8-11(13)14/h9-10H,3-8H2,1-2H3/t9-,10+,13-/m0/s1.
What are the key properties of methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 134975616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).