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

C15H26O2 — CID 44559305

IUPAC(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESC[C@H]1CCC[C@]2(C)CC(=O)[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h10-12,17H,5-9H2,1-4H3/t10-,11-,12-,15+/m0/s1
InChIKeySPOVXCZOIMHFTC-JUFZMCDQSA-N
MW238.37 g/mol
LogP3.18
Rot. Bonds1

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

(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (PubChem CID 44559305) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
PubChem CID44559305
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
SMILESC[C@H]1CCC[C@]2(C)CC(=O)[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h10-12,17H,5-9H2,1-4H3/t10-,11-,12-,15+/m0/s1
InChIKeySPOVXCZOIMHFTC-JUFZMCDQSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The IUPAC name of (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one (CID 44559305) is (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one.
What is the SMILES notation for (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The canonical SMILES for (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is C[C@H]1CCC[C@]2(C)CC(=O)[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
The InChIKey is SPOVXCZOIMHFTC-JUFZMCDQSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h10-12,17H,5-9H2,1-4H3/t10-,11-,12-,15+/m0/s1.
What are the key properties of (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one?
(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one is sourced from PubChem (CID 44559305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).