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

C15H26O2 — CID 101265538

IUPAC(4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCC(CO)[C@@H]1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H26O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h10-13,16H,4-9H2,1-3H3/t10?,11-,12-,13+,15+/m1/s1
InChIKeyCUOWEEHKOQNLHH-QTFMQBAUSA-N
MW238.37 g/mol
LogP3.04
Rot. Bonds2

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

(4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 101265538) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID101265538
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCC(CO)[C@@H]1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H26O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h10-13,16H,4-9H2,1-3H3/t10?,11-,12-,13+,15+/m1/s1
InChIKeyCUOWEEHKOQNLHH-QTFMQBAUSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 101265538) is (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is CC(CO)[C@@H]1CC[C@H]2CC(=O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is CUOWEEHKOQNLHH-QTFMQBAUSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h10-13,16H,4-9H2,1-3H3/t10?,11-,12-,13+,15+/m1/s1.
What are the key properties of (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R,8aS)-6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 101265538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).