(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C21H37NO3 — CID 164781611

IUPAC(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CC[C@H](ON3C(C)(C)CCCC3(C)C)C[C@@]12O
InChIInChI=1S/C21H37NO3/c1-15-17(23)9-13-20(6)12-8-16(14-21(15,20)24)25-22-18(2,3)10-7-11-19(22,4)5/h15-16,24H,7-14H2,1-6H3/t15-,16-,20+,21+/m0/s1
InChIKeyGXUKCYUBOXHSIK-LVNJIZSUSA-N
MW351.53 g/mol
LogP4.25
Rot. Bonds2

About (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 164781611) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID164781611
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CC[C@H](ON3C(C)(C)CCCC3(C)C)C[C@@]12O
InChIInChI=1S/C21H37NO3/c1-15-17(23)9-13-20(6)12-8-16(14-21(15,20)24)25-22-18(2,3)10-7-11-19(22,4)5/h15-16,24H,7-14H2,1-6H3/t15-,16-,20+,21+/m0/s1
InChIKeyGXUKCYUBOXHSIK-LVNJIZSUSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one 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

(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781652
(1R,4aR,7R,8aR)-7-acetyl-8a-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 164781575
(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
1-cyclohexyloxy-2,2,6,6-tetramethylpiperidine;1,3,5-triazine
CID 158059286
2,3,3-trimethylcyclopentan-1-one
CID 12842713
3-ethyl-3-hydroxy-2-methylcyclohexan-1-one
CID 138972637
(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one
CID 167092961
CID 102305745
CID 102305745
(8R,9S,10R,13S,14R)-14-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7158310

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 164781611) is (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is C[C@H]1C(=O)CC[C@@]2(C)CC[C@H](ON3C(C)(C)CCCC3(C)C)C[C@@]12O.
What is the InChIKey of (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is GXUKCYUBOXHSIK-LVNJIZSUSA-N. The full InChI is InChI=1S/C21H37NO3/c1-15-17(23)9-13-20(6)12-8-16(14-21(15,20)24)25-22-18(2,3)10-7-11-19(22,4)5/h15-16,24H,7-14H2,1-6H3/t15-,16-,20+,21+/m0/s1.
What are the key properties of (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 351.53 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S,8aR)-8a-hydroxy-1,4a-dimethyl-7-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 164781611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).