5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C12H18O2 — CID 14486330

IUPAC5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOC1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C12H18O2/c1-12-7-6-10(13)8-9(12)4-3-5-11(12)14-2/h8,11H,3-7H2,1-2H3
InChIKeyHQVHVCPUAGSRRZ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

About 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 14486330) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID14486330
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCOC1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C12H18O2/c1-12-7-6-10(13)8-9(12)4-3-5-11(12)14-2/h8,11H,3-7H2,1-2H3
InChIKeyHQVHVCPUAGSRRZ-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
5-Hydroxy-4a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-2(3h)-one
CID 290965
(4aS,5S)-5-ethoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 168274777
(4R,5R,7R)-4,7-dihydroxytrinoreremophil-9-en-8-one
CID 170989642
rel-(4aR,5R)-5-(1,1-Dimethylethoxy)-4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone
CID 6543862
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332
(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 2752854
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
(4aR,5R)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12173398
8a-Methyl-6-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl acetate
CID 317038
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 14486330) is 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is COC1CCCC2=CC(=O)CCC21C.
What is the InChIKey of 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is HQVHVCPUAGSRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-12-7-6-10(13)8-9(12)4-3-5-11(12)14-2/h8,11H,3-7H2,1-2H3.
What are the key properties of 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 14486330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).