(4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C12H20O2 — CID 156580774

IUPAC(4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@H]1C[C@@H](O)C[C@@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C12H20O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m0/s1
InChIKeyDGXLMEPLSUDHPP-JTLRNRKASA-N
MW196.29 g/mol
LogP2.15
Rot. Bonds

About (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 156580774) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID156580774
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESC[C@H]1C[C@@H](O)C[C@@]2(C)CCC(=O)C[C@H]12
InChIInChI=1S/C12H20O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m0/s1
InChIKeyDGXLMEPLSUDHPP-JTLRNRKASA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 156580774) is (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is C[C@H]1C[C@@H](O)C[C@@]2(C)CCC(=O)C[C@H]12.
What is the InChIKey of (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is DGXLMEPLSUDHPP-JTLRNRKASA-N. The full InChI is InChI=1S/C12H20O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m0/s1.
What are the key properties of (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8S,8aR)-6-hydroxy-4a,8-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 156580774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).