(4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C12H18O2 — CID 102439609

IUPAC(4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCO[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1
InChIInChI=1S/C12H18O2/c1-12-5-3-10(13)7-9(12)8-11(14-2)4-6-12/h7,11H,3-6,8H2,1-2H3/t11-,12+/m1/s1
InChIKeyATZFXHQDWVLDGR-NEPJUHHUSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds1

About (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 102439609) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID102439609
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCO[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1
InChIInChI=1S/C12H18O2/c1-12-5-3-10(13)7-9(12)8-11(14-2)4-6-12/h7,11H,3-6,8H2,1-2H3/t11-,12+/m1/s1
InChIKeyATZFXHQDWVLDGR-NEPJUHHUSA-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

Analyze (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Related Compounds

Guignarderemophilane E
CID 122187760
Acremeremophilane G
CID 132520159
Acremeremophilane H
CID 132520161
[(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
(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11458978
11,12-Epoxynootkatone
CID 11658706
(4aS,5S)-5-ethoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 168274777
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
methyl 2-[(8aR)-2,5,5,8a-tetramethyl-3-oxo-7,8-dihydro-6H-naphthalen-1-yl]acetate
CID 794893
(4aS,5S)-5-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 2752854

Frequently Asked Questions

What is the IUPAC name of (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 102439609) is (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CO[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1.
What is the InChIKey of (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is ATZFXHQDWVLDGR-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O2/c1-12-5-3-10(13)7-9(12)8-11(14-2)4-6-12/h7,11H,3-6,8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,7R)-7-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 (4aR,7R)-7-methoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 102439609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).