(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C12H20O2 — CID 10584052

IUPAC(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCO[C@@H]1CC[C@@H]2CCCC(=O)[C@]2(C)C1
InChIInChI=1S/C12H20O2/c1-12-8-10(14-2)7-6-9(12)4-3-5-11(12)13/h9-10H,3-8H2,1-2H3/t9-,10+,12+/m0/s1
InChIKeyMSDHGPREEXHTPE-HOSYDEDBSA-N
MW196.29 g/mol
LogP2.56
Rot. Bonds1

About (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 10584052) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID10584052
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCO[C@@H]1CC[C@@H]2CCCC(=O)[C@]2(C)C1
InChIInChI=1S/C12H20O2/c1-12-8-10(14-2)7-6-9(12)4-3-5-11(12)13/h9-10H,3-8H2,1-2H3/t9-,10+,12+/m0/s1
InChIKeyMSDHGPREEXHTPE-HOSYDEDBSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 10584052) is (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is CO[C@@H]1CC[C@@H]2CCCC(=O)[C@]2(C)C1.
What is the InChIKey of (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is MSDHGPREEXHTPE-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H20O2/c1-12-8-10(14-2)7-6-9(12)4-3-5-11(12)13/h9-10H,3-8H2,1-2H3/t9-,10+,12+/m0/s1.
What are the key properties of (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-7-methoxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 10584052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).