(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C13H22O2 — CID 10878433

IUPAC(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCOC1CC[C@]2(C)C(=O)CCC[C@H]2[C@@H]1C
InChIInChI=1S/C13H22O2/c1-9-10-5-4-6-12(14)13(10,2)8-7-11(9)15-3/h9-11H,4-8H2,1-3H3/t9-,10-,11?,13-/m0/s1
InChIKeyJWQCKZZAUYFNFR-GWENJTCBSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds1

About (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 10878433) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID10878433
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCOC1CC[C@]2(C)C(=O)CCC[C@H]2[C@@H]1C
InChIInChI=1S/C13H22O2/c1-9-10-5-4-6-12(14)13(10,2)8-7-11(9)15-3/h9-11H,4-8H2,1-3H3/t9-,10-,11?,13-/m0/s1
InChIKeyJWQCKZZAUYFNFR-GWENJTCBSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

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Related Compounds

(4'aR,5'R,8'aR)-5',8'a-dimethylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 135131074
(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 10584052
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 125113731
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 155461129
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578
(7R,8R,9S,10S,13S,14S)-7-methoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69008524

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 10878433) is (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is COC1CC[C@]2(C)C(=O)CCC[C@H]2[C@@H]1C.
What is the InChIKey of (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is JWQCKZZAUYFNFR-GWENJTCBSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-10-5-4-6-12(14)13(10,2)8-7-11(9)15-3/h9-11H,4-8H2,1-3H3/t9-,10-,11?,13-/m0/s1.
What are the key properties of (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-6-methoxy-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 10878433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).