[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate

C14H18O4 — CID 138982807

IUPAC[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
SMILESCO[C@]12C=CC(=O)C[C@H]1C(C)=C(OC(C)=O)CC2
InChIInChI=1S/C14H18O4/c1-9-12-8-11(16)4-6-14(12,17-3)7-5-13(9)18-10(2)15/h4,6,12H,5,7-8H2,1-3H3/t12-,14-/m0/s1
InChIKeyXJQHOBKCHHIUNC-JSGCOSHPSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds2

About [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate

[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate (PubChem CID 138982807) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
PubChem CID138982807
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
SMILESCO[C@]12C=CC(=O)C[C@H]1C(C)=C(OC(C)=O)CC2
InChIInChI=1S/C14H18O4/c1-9-12-8-11(16)4-6-14(12,17-3)7-5-13(9)18-10(2)15/h4,6,12H,5,7-8H2,1-3H3/t12-,14-/m0/s1
InChIKeyXJQHOBKCHHIUNC-JSGCOSHPSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

Methyl 8a-methoxy-6-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 11424875
dimethyl (5aS,7E,9E,11aS)-5a-methyl-1-oxo-3,4,6,11,11a,12-hexahydro-2H-cycloocta[b]chromene-8,9-dicarboxylate
CID 101782336
methyl 3-[(3aS,7aS)-3-methylidene-2,5-dioxo-3a,4-dihydro-1-benzofuran-7a-yl]propanoate
CID 102202944
methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
CID 135026988
[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
CID 138981327
[(1E)-1-[(3aR,7aS)-3a-methoxy-6-oxo-2,3,7,7a-tetrahydroinden-1-ylidene]ethyl] acetate
CID 138982626
1,4-Naphthoquinone, 4a,5,8,8a-tetrahydro-6,7-bis(acetoxymethyl)-
CID 540249
4-O-tert-butyl 1-O-methyl 5-methylcyclohexene-1,4-dicarboxylate
CID 134442561
4-O-tert-butyl 1-O-methyl (4R,5S)-5-methylcyclohexene-1,4-dicarboxylate
CID 134442562
4-O-tert-butyl 1-O-methyl (4R)-5-methylcyclohexene-1,4-dicarboxylate
CID 134510961
methyl (4aR,5S,6S,8aR)-5,6-dimethyl-4-oxo-4a,5,6,8a-tetrahydro-1H-naphthalene-2-carboxylate
CID 21587845
Methyl 2-methyl-1-oxaspiro[4.5]deca-2,6-diene-3-carboxylate
CID 24974012

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
The IUPAC name of [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate (CID 138982807) is [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate is CO[C@]12C=CC(=O)C[C@H]1C(C)=C(OC(C)=O)CC2.
What is the InChIKey of [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
The InChIKey is XJQHOBKCHHIUNC-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-12-8-11(16)4-6-14(12,17-3)7-5-13(9)18-10(2)15/h4,6,12H,5,7-8H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate?
[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 138982807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).