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

C13H18O3 — CID 7123275

IUPACmethyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C2CCCC[C@@]2(C)CCC1=O
InChIInChI=1S/C13H18O3/c1-13-7-4-3-5-9(13)11(12(15)16-2)10(14)6-8-13/h3-8H2,1-2H3/t13-/m0/s1
InChIKeyGTOXZWSKDRODCR-ZDUSSCGKSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds1

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

methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 7123275) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID7123275
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C2CCCC[C@@]2(C)CCC1=O
InChIInChI=1S/C13H18O3/c1-13-7-4-3-5-9(13)11(12(15)16-2)10(14)6-8-13/h3-8H2,1-2H3/t13-/m0/s1
InChIKeyGTOXZWSKDRODCR-ZDUSSCGKSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate (CID 7123275) is methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=C2CCCC[C@@]2(C)CCC1=O.
What is the InChIKey of methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is GTOXZWSKDRODCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O3/c1-13-7-4-3-5-9(13)11(12(15)16-2)10(14)6-8-13/h3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-4a-methyl-2-oxo-3,4,5,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 7123275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).