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

C13H20O3 — CID 10609188

IUPACmethyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12CCCC(=O)[C@@H]1CCC(C)C2
InChIInChI=1S/C13H20O3/c1-9-5-6-10-11(14)4-3-7-13(10,8-9)12(15)16-2/h9-10H,3-8H2,1-2H3/t9?,10-,13+/m0/s1
InChIKeyNAMCUCDGODUDLP-QQIFVLEESA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds1

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

methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate (PubChem CID 10609188) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
PubChem CID10609188
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12CCCC(=O)[C@@H]1CCC(C)C2
InChIInChI=1S/C13H20O3/c1-9-5-6-10-11(14)4-3-7-13(10,8-9)12(15)16-2/h9-10H,3-8H2,1-2H3/t9?,10-,13+/m0/s1
InChIKeyNAMCUCDGODUDLP-QQIFVLEESA-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

Analyze methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate (CID 10609188) is methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate is COC(=O)[C@@]12CCCC(=O)[C@@H]1CCC(C)C2.
What is the InChIKey of methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate?
The InChIKey is NAMCUCDGODUDLP-QQIFVLEESA-N. The full InChI is InChI=1S/C13H20O3/c1-9-5-6-10-11(14)4-3-7-13(10,8-9)12(15)16-2/h9-10H,3-8H2,1-2H3/t9?,10-,13+/m0/s1.
What are the key properties of methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate?
methyl (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-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 (4aR,8aR)-3-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 10609188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).