[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate

C20H34O4 — CID 139255199

IUPAC[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)[C@H](C(C)(C)O)CC[C@@]2(C)OC(=O)C(C)(C)C
InChIInChI=1S/C20H34O4/c1-12-8-9-13-15(12)16(21)14(19(5,6)23)10-11-20(13,7)24-17(22)18(2,3)4/h12-15,23H,8-11H2,1-7H3/t12-,13-,14-,15+,20-/m1/s1
InChIKeyJFJYBSJISIXDOM-BATKGTNTSA-N
MW338.49 g/mol
LogP3.75
Rot. Bonds2

About [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate

[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate (PubChem CID 139255199) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
PubChem CID139255199
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)[C@H](C(C)(C)O)CC[C@@]2(C)OC(=O)C(C)(C)C
InChIInChI=1S/C20H34O4/c1-12-8-9-13-15(12)16(21)14(19(5,6)23)10-11-20(13,7)24-17(22)18(2,3)4/h12-15,23H,8-11H2,1-7H3/t12-,13-,14-,15+,20-/m1/s1
InChIKeyJFJYBSJISIXDOM-BATKGTNTSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate (CID 139255199) is [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate is C[C@@H]1CC[C@@H]2[C@H]1C(=O)[C@H](C(C)(C)O)CC[C@@]2(C)OC(=O)C(C)(C)C.
What is the InChIKey of [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The InChIKey is JFJYBSJISIXDOM-BATKGTNTSA-N. The full InChI is InChI=1S/C20H34O4/c1-12-8-9-13-15(12)16(21)14(19(5,6)23)10-11-20(13,7)24-17(22)18(2,3)4/h12-15,23H,8-11H2,1-7H3/t12-,13-,14-,15+,20-/m1/s1.
What are the key properties of [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 338.49 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139255199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).