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

C15H28O2 — CID 10955696

IUPAC(3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILESC[C@H]1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O
InChIInChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyDUMZYTYPNQNWMU-NEBZKDRISA-N
MW240.39 g/mol
LogP3.11
Rot. Bonds1

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

(3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol (PubChem CID 10955696) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol.

Molecular Properties

Compound Name(3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
PubChem CID10955696
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILESC[C@H]1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O
InChIInChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1
InChIKeyDUMZYTYPNQNWMU-NEBZKDRISA-N
XLogP3.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
The IUPAC name of (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol (CID 10955696) is (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol.
What is the SMILES notation for (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
The canonical SMILES for (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol is C[C@H]1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O.
What is the InChIKey of (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
The InChIKey is DUMZYTYPNQNWMU-NEBZKDRISA-N. The full InChI is InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1.
What are the key properties of (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol?
(3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol has a molecular weight of 240.39 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5S,8aS)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol is sourced from PubChem (CID 10955696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).