(4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C15H26O2 — CID 11834690

IUPAC(4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCC(C)(C)O[C@H]1CCC[C@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C15H26O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h11,13H,5-10H2,1-4H3/t11-,13-,15-/m0/s1
InChIKeyOZGBGFPDYSIVDR-WHOFXGATSA-N
MW238.37 g/mol
LogP3.73
Rot. Bonds1

About (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 11834690) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID11834690
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCC(C)(C)O[C@H]1CCC[C@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C15H26O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h11,13H,5-10H2,1-4H3/t11-,13-,15-/m0/s1
InChIKeyOZGBGFPDYSIVDR-WHOFXGATSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 11834690) is (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is CC(C)(C)O[C@H]1CCC[C@H]2CC(=O)CC[C@@]21C.
What is the InChIKey of (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is OZGBGFPDYSIVDR-WHOFXGATSA-N. The full InChI is InChI=1S/C15H26O2/c1-14(2,3)17-13-7-5-6-11-10-12(16)8-9-15(11,13)4/h11,13H,5-10H2,1-4H3/t11-,13-,15-/m0/s1.
What are the key properties of (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 238.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 11834690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).