[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate

C17H26O3 — CID 134840484

IUPAC[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC[C@@H]2CCC(=O)[C@@]2(C)CC1
InChIInChI=1S/C17H26O3/c1-16(2,3)15(19)20-11-12-5-6-13-7-8-14(18)17(13,4)10-9-12/h5,13H,6-11H2,1-4H3/t13-,17+/m1/s1
InChIKeySMWMMLMAYIEQDG-DYVFJYSZSA-N
MW278.39 g/mol
LogP3.67
Rot. Bonds2

About [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate

[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134840484) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID134840484
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=CC[C@@H]2CCC(=O)[C@@]2(C)CC1
InChIInChI=1S/C17H26O3/c1-16(2,3)15(19)20-11-12-5-6-13-7-8-14(18)17(13,4)10-9-12/h5,13H,6-11H2,1-4H3/t13-,17+/m1/s1
InChIKeySMWMMLMAYIEQDG-DYVFJYSZSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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Triptoquinonide
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Lepistal
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CID 15450497
Cespihypotin R
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Frequently Asked Questions

What is the IUPAC name of [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate (CID 134840484) is [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=CC[C@@H]2CCC(=O)[C@@]2(C)CC1.
What is the InChIKey of [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SMWMMLMAYIEQDG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2,3)15(19)20-11-12-5-6-13-7-8-14(18)17(13,4)10-9-12/h5,13H,6-11H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
[(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 278.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,8aS)-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134840484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).