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

C12H18O2 — CID 142265754

IUPAC(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCCC(O)[C@]2(C)CCC1=O
InChIInChI=1S/C12H18O2/c1-8-9-4-3-5-11(14)12(9,2)7-6-10(8)13/h11,14H,3-7H2,1-2H3/t11?,12-/m1/s1
InChIKeyAWLPPJIJSFSOPR-PIJUOVFKSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds

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

(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 142265754) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID142265754
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2CCCC(O)[C@]2(C)CCC1=O
InChIInChI=1S/C12H18O2/c1-8-9-4-3-5-11(14)12(9,2)7-6-10(8)13/h11,14H,3-7H2,1-2H3/t11?,12-/m1/s1
InChIKeyAWLPPJIJSFSOPR-PIJUOVFKSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 142265754) is (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2CCCC(O)[C@]2(C)CCC1=O.
What is the InChIKey of (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is AWLPPJIJSFSOPR-PIJUOVFKSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-9-4-3-5-11(14)12(9,2)7-6-10(8)13/h11,14H,3-7H2,1-2H3/t11?,12-/m1/s1.
What are the key properties of (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 142265754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).