(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one

C12H20O2 — CID 139255196

IUPAC(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(=O)C1
InChIInChI=1S/C12H20O2/c1-8-3-4-10-9(11(13)7-8)5-6-12(10,2)14/h8-10,14H,3-7H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyXWLLYMRVKFJMOK-DNRKLUKYSA-N
MW196.29 g/mol
LogP2.15
Rot. Bonds

About (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one

(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 139255196) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID139255196
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(=O)C1
InChIInChI=1S/C12H20O2/c1-8-3-4-10-9(11(13)7-8)5-6-12(10,2)14/h8-10,14H,3-7H2,1-2H3/t8-,9-,10-,12-/m1/s1
InChIKeyXWLLYMRVKFJMOK-DNRKLUKYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1aS,4aS,7R,7aR,7bS)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 21577262
(1R,3aR,6S,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-5-one
CID 14239546
(1S,3S,3aR,5R,8aS)-1-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,3a,5,6,7,8-octahydroazulen-4-one
CID 101222768
(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one
CID 162996319
(1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one
CID 10943421
(1R,2S,5R,6S)-6-hydroxy-2,6-dimethylbicyclo[3.2.1]octan-3-one
CID 11073817
8-hydroxy-1-methyloctahydro-4(1H)-azulenone
CID 11367391
(1R*,4S*)-1-Hydroxy-1,4-dimethylspiro[4.6]undecan-2-one
CID 11435769
4-Hydroxy-1,4-dimethylspiro[4.6]undecan-3-one
CID 69028942
(3R,3aS,8R,8aR)-8-hydroxy-3,8-dimethyl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-one
CID 53235904
(3S,3aR,8aR)-3-hydroxy-3,8,8-trimethyl-2,3a,5,6,7,8a-hexahydro-1H-azulen-4-one
CID 71492060
1-[(1S,2R,3S)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
CID 101432556

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one (CID 139255196) is (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one is C[C@@H]1CC[C@@H]2[C@@H](CC[C@@]2(C)O)C(=O)C1.
What is the InChIKey of (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is XWLLYMRVKFJMOK-DNRKLUKYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-3-4-10-9(11(13)7-8)5-6-12(10,2)14/h8-10,14H,3-7H2,1-2H3/t8-,9-,10-,12-/m1/s1.
What are the key properties of (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one?
(1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one has a molecular weight of 196.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6R,8aR)-1-hydroxy-1,6-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 139255196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).