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

C12H20O2 — CID 125113731

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

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

(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (PubChem CID 125113731) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.

Molecular Properties

Compound Name(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
PubChem CID125113731
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
SMILESC[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@H](O)[C@H]12
InChIInChI=1S/C12H20O2/c1-8-6-7-12(2)10(14)5-3-4-9(13)11(8)12/h8-9,11,13H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1
InChIKeyDNRLJQLGRYUBOA-LSKIRQOJSA-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

(4S,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 24816379
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
8-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1,4a-diol
CID 163558488
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
2-amino-2,3-dimethylcyclohexan-1-one
CID 141130912
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
(5S,6S)-6-hydroxy-10-(hydroxymethyl)-13-methyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
CID 45043667
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The IUPAC name of (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one (CID 125113731) is (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one.
What is the SMILES notation for (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The canonical SMILES for (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is C[C@@H]1CC[C@@]2(C)C(=O)CCC[C@@H](O)[C@H]12.
What is the InChIKey of (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
The InChIKey is DNRLJQLGRYUBOA-LSKIRQOJSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-6-7-12(2)10(14)5-3-4-9(13)11(8)12/h8-9,11,13H,3-7H2,1-2H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of (1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one?
(1R,3aR,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-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,8R,8aR)-8-hydroxy-1,3a-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one is sourced from PubChem (CID 125113731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).