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

C12H20O2 — CID 10943421

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

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

(1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one (PubChem CID 10943421) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one.

Molecular Properties

Compound Name(1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one
PubChem CID10943421
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one
SMILESC[C@@H]1CC(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C12H20O2/c1-8-7-9(13)5-6-12(2)10(8)3-4-11(12)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1
InChIKeyYUNOIGISYJWSIL-QTKMDUPCSA-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 (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one?
The IUPAC name of (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one (CID 10943421) is (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one.
What is the SMILES notation for (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one?
The canonical SMILES for (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one is C[C@@H]1CC(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one?
The InChIKey is YUNOIGISYJWSIL-QTKMDUPCSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-7-9(13)5-6-12(2)10(8)3-4-11(12)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1.
What are the key properties of (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one?
(1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-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 (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one is sourced from PubChem (CID 10943421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).