[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate

C19H30O3 — CID 11266767

IUPAC[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)[C@H]1C[C@H](OC(=O)C(C)(C)C)C2=CC(=O)CCC[C@@]21C
InChIInChI=1S/C19H30O3/c1-12(2)14-11-16(22-17(21)18(3,4)5)15-10-13(20)8-7-9-19(14,15)6/h10,12,14,16H,7-9,11H2,1-6H3/t14-,16+,19-/m1/s1
InChIKeyAHBXXHAPOBCHSK-SIXWZSSISA-N
MW306.45 g/mol
LogP4.31
Rot. Bonds2

About [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate

[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate (PubChem CID 11266767) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate
PubChem CID11266767
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)[C@H]1C[C@H](OC(=O)C(C)(C)C)C2=CC(=O)CCC[C@@]21C
InChIInChI=1S/C19H30O3/c1-12(2)14-11-16(22-17(21)18(3,4)5)15-10-13(20)8-7-9-19(14,15)6/h10,12,14,16H,7-9,11H2,1-6H3/t14-,16+,19-/m1/s1
InChIKeyAHBXXHAPOBCHSK-SIXWZSSISA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate (CID 11266767) is [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate is CC(C)[C@H]1C[C@H](OC(=O)C(C)(C)C)C2=CC(=O)CCC[C@@]21C.
What is the InChIKey of [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is AHBXXHAPOBCHSK-SIXWZSSISA-N. The full InChI is InChI=1S/C19H30O3/c1-12(2)14-11-16(22-17(21)18(3,4)5)15-10-13(20)8-7-9-19(14,15)6/h10,12,14,16H,7-9,11H2,1-6H3/t14-,16+,19-/m1/s1.
What are the key properties of [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate?
[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 306.45 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11266767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).