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

C12H20O2 — CID 134848089

IUPAC(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
SMILESC[C@H]1CCC2[C@H]1CC(=O)CC[C@@]2(C)O
InChIInChI=1S/C12H20O2/c1-8-3-4-11-10(8)7-9(13)5-6-12(11,2)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10-,11?,12+/m0/s1
InChIKeyZOXCSPSELGUISI-ZSFDITPASA-N
MW196.29 g/mol
LogP2.15
Rot. Bonds

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

(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one (PubChem CID 134848089) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one.

Molecular Properties

Compound Name(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
PubChem CID134848089
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
SMILESC[C@H]1CCC2[C@H]1CC(=O)CC[C@@]2(C)O
InChIInChI=1S/C12H20O2/c1-8-3-4-11-10(8)7-9(13)5-6-12(11,2)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10-,11?,12+/m0/s1
InChIKeyZOXCSPSELGUISI-ZSFDITPASA-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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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
The IUPAC name of (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one (CID 134848089) is (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one.
What is the SMILES notation for (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
The canonical SMILES for (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one is C[C@H]1CCC2[C@H]1CC(=O)CC[C@@]2(C)O.
What is the InChIKey of (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
The InChIKey is ZOXCSPSELGUISI-ZSFDITPASA-N. The full InChI is InChI=1S/C12H20O2/c1-8-3-4-11-10(8)7-9(13)5-6-12(11,2)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10-,11?,12+/m0/s1.
What are the key properties of (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one?
(3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-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 (3S,3aS,8R)-8-hydroxy-3,8-dimethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one is sourced from PubChem (CID 134848089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).