(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol

C15H28O2 — CID 44559304

IUPAC(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
SMILESC[C@H]1CCC[C@]2(C)CC(O)[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H28O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h10-13,16-17H,5-9H2,1-4H3/t10-,11-,12-,13?,15+/m0/s1
InChIKeyNDANZYJNKFBEFO-YRKWHKOWSA-N
MW240.39 g/mol
LogP2.97
Rot. Bonds1

About (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol

(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol (PubChem CID 44559304) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
PubChem CID44559304
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
SMILESC[C@H]1CCC[C@]2(C)CC(O)[C@@H](C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H28O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h10-13,16-17H,5-9H2,1-4H3/t10-,11-,12-,13?,15+/m0/s1
InChIKeyNDANZYJNKFBEFO-YRKWHKOWSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]propan-2-ol
CID 44559303
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
CID 102033115
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
(1S,2R,4aR,8R,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 10038055
(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
CID 162849807
(1R,4aR,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 15560415
1-[(2R,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone;1-[(2S,4aR,8S,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 161105965
(1S,2R,4aS,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 10490251
1-[(2S,4aR,8R,8aR)-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]ethanone
CID 146509778
(3R,4aS,5R,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 154723915

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol?
The IUPAC name of (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol (CID 44559304) is (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol?
The canonical SMILES for (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol is C[C@H]1CCC[C@]2(C)CC(O)[C@@H](C(C)(C)O)C[C@@H]12.
What is the InChIKey of (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol?
The InChIKey is NDANZYJNKFBEFO-YRKWHKOWSA-N. The full InChI is InChI=1S/C15H28O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h10-13,16-17H,5-9H2,1-4H3/t10-,11-,12-,13?,15+/m0/s1.
What are the key properties of (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol?
(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol has a molecular weight of 240.39 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 44559304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).