[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

C14H18O4 — CID 10901046

IUPAC[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCOC[C@]12C=CC(=O)C=C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C14H18O4/c1-10(15)18-13-5-3-4-11-8-12(16)6-7-14(11,13)9-17-2/h6-8,13H,3-5,9H2,1-2H3/t13-,14+/m0/s1
InChIKeyXQHQUHAQGZOBCW-UONOGXRCSA-N
MW250.29 g/mol
LogP1.80
Rot. Bonds3

About [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (PubChem CID 10901046) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
PubChem CID10901046
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCOC[C@]12C=CC(=O)C=C1CCC[C@@H]2OC(C)=O
InChIInChI=1S/C14H18O4/c1-10(15)18-13-5-3-4-11-8-12(16)6-7-14(11,13)9-17-2/h6-8,13H,3-5,9H2,1-2H3/t13-,14+/m0/s1
InChIKeyXQHQUHAQGZOBCW-UONOGXRCSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-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

Related Compounds

Acetic acid, 4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl ester
CID 583593
[(1R,2S)-2-[(E)-3-oxobut-1-enyl]cyclohexyl] acetate
CID 102599037
[(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 10754799
[(1S,8aS)-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 21717917
[(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 21717918
[(4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
CID 54466118
[(2S,4aS)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl] acetate
CID 117692244
[(4S)-5,5-dimethyl-1-methylidene-9-oxospiro[5.5]undeca-7,10-dien-4-yl] acetate
CID 10467793
[(1R,3S,8aR)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 10516460
[(1R,3S,8aR)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 10611362
[(1S,3S,8aS)-8a-methyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 10801318
[(1S,8aS)-8a-(methoxymethyl)-2,3,4,6-tetrahydro-1H-naphthalen-1-yl] acetate
CID 11009956

Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (CID 10901046) is [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is COC[C@]12C=CC(=O)C=C1CCC[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is XQHQUHAQGZOBCW-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(15)18-13-5-3-4-11-8-12(16)6-7-14(11,13)9-17-2/h6-8,13H,3-5,9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
[(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 250.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-(methoxymethyl)-6-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10901046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).