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

C15H26O2 — CID 11322384

IUPAC(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@@H]1CCC(=O)[C@@H]2CC[C@@H](C(C)(C)O)C[C@@]12C
InChIInChI=1S/C15H26O2/c1-10-5-8-13(16)12-7-6-11(14(2,3)17)9-15(10,12)4/h10-12,17H,5-9H2,1-4H3/t10-,11-,12+,15+/m1/s1
InChIKeyZGRPWWDOSQIIIF-FJJYHAOUSA-N
MW238.37 g/mol
LogP3.18
Rot. Bonds1

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

(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 11322384) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID11322384
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESC[C@@H]1CCC(=O)[C@@H]2CC[C@@H](C(C)(C)O)C[C@@]12C
InChIInChI=1S/C15H26O2/c1-10-5-8-13(16)12-7-6-11(14(2,3)17)9-15(10,12)4/h10-12,17H,5-9H2,1-4H3/t10-,11-,12+,15+/m1/s1
InChIKeyZGRPWWDOSQIIIF-FJJYHAOUSA-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 (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 11322384) is (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is C[C@@H]1CCC(=O)[C@@H]2CC[C@@H](C(C)(C)O)C[C@@]12C.
What is the InChIKey of (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is ZGRPWWDOSQIIIF-FJJYHAOUSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-5-8-13(16)12-7-6-11(14(2,3)17)9-15(10,12)4/h10-12,17H,5-9H2,1-4H3/t10-,11-,12+,15+/m1/s1.
What are the key properties of (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-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 (4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 11322384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).