[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate

C13H20O2 — CID 54466118

IUPAC[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)CCCC=C2C1
InChIInChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h5,12H,3-4,6-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyXEYQJIFDVNCKDU-ABLWVSNPSA-N
MW208.30 g/mol
LogP3.22
Rot. Bonds1

About [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate

[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 54466118) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID54466118
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
SMILESCC(=O)OC1CC[C@]2(C)CCCC=C2C1
InChIInChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h5,12H,3-4,6-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyXEYQJIFDVNCKDU-ABLWVSNPSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate (CID 54466118) is [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate is CC(=O)OC1CC[C@]2(C)CCCC=C2C1.
What is the InChIKey of [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is XEYQJIFDVNCKDU-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h5,12H,3-4,6-9H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate?
[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 54466118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).