(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol

C15H28O2 — CID 21309361

IUPAC(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
SMILESCC(C)(C)O[C@H]1CCC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C15H28O2/c1-14(2,3)17-13-9-5-7-11-12(16)8-6-10-15(11,13)4/h11-13,16H,5-10H2,1-4H3/t11-,12-,13-,15-/m0/s1
InChIKeyBUUKCBZLJXTAII-ABHRYQDASA-N
MW240.39 g/mol
LogP3.52
Rot. Bonds1

About (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol

(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol (PubChem CID 21309361) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
PubChem CID21309361
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
SMILESCC(C)(C)O[C@H]1CCC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C15H28O2/c1-14(2,3)17-13-9-5-7-11-12(16)8-6-10-15(11,13)4/h11-13,16H,5-10H2,1-4H3/t11-,12-,13-,15-/m0/s1
InChIKeyBUUKCBZLJXTAII-ABHRYQDASA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol (CID 21309361) is (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol is CC(C)(C)O[C@H]1CCC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol?
The InChIKey is BUUKCBZLJXTAII-ABHRYQDASA-N. The full InChI is InChI=1S/C15H28O2/c1-14(2,3)17-13-9-5-7-11-12(16)8-6-10-15(11,13)4/h11-13,16H,5-10H2,1-4H3/t11-,12-,13-,15-/m0/s1.
What are the key properties of (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol?
(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol has a molecular weight of 240.39 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 21309361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).