(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C12H20O3 — CID 164781652

IUPAC(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CC[C@@H](O)C[C@@]12O
InChIInChI=1S/C12H20O3/c1-8-10(14)4-6-11(2)5-3-9(13)7-12(8,11)15/h8-9,13,15H,3-7H2,1-2H3/t8-,9+,11+,12+/m0/s1
InChIKeyNTUQXBBNQAMDBZ-LUTQBAROSA-N
MW212.29 g/mol
LogP1.27
Rot. Bonds

About (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 164781652) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID164781652
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@H]1C(=O)CC[C@@]2(C)CC[C@@H](O)C[C@@]12O
InChIInChI=1S/C12H20O3/c1-8-10(14)4-6-11(2)5-3-9(13)7-12(8,11)15/h8-9,13,15H,3-7H2,1-2H3/t8-,9+,11+,12+/m0/s1
InChIKeyNTUQXBBNQAMDBZ-LUTQBAROSA-N
XLogP1.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-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-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
(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
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(4R,5S)-5,17-dihydroxy-4,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143736964
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one
CID 167092961
(4S,4aS)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 3032717
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 164781652) is (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is C[C@H]1C(=O)CC[C@@]2(C)CC[C@@H](O)C[C@@]12O.
What is the InChIKey of (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is NTUQXBBNQAMDBZ-LUTQBAROSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-10(14)4-6-11(2)5-3-9(13)7-12(8,11)15/h8-9,13,15H,3-7H2,1-2H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7R,8aR)-7,8a-dihydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 164781652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).