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

C18H28O4 — CID 71747580

IUPAC[(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1CC(=O)[C@@]2(C)CCC(COC(=O)C(C)(C)C)=CC[C@H]12
InChIInChI=1S/C18H28O4/c1-17(2,3)16(20)22-11-12-6-7-13-14(21-5)10-15(19)18(13,4)9-8-12/h6,13-14H,7-11H2,1-5H3/t13-,14+,18+/m1/s1
InChIKeyNPFYFJWJRRWTAC-GLJUWKHASA-N
MW308.42 g/mol
LogP3.30
Rot. Bonds3

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

[(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 71747580) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID71747580
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1CC(=O)[C@@]2(C)CCC(COC(=O)C(C)(C)C)=CC[C@H]12
InChIInChI=1S/C18H28O4/c1-17(2,3)16(20)22-11-12-6-7-13-14(21-5)10-15(19)18(13,4)9-8-12/h6,13-14H,7-11H2,1-5H3/t13-,14+,18+/m1/s1
InChIKeyNPFYFJWJRRWTAC-GLJUWKHASA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate (CID 71747580) is [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate is CO[C@H]1CC(=O)[C@@]2(C)CCC(COC(=O)C(C)(C)C)=CC[C@H]12.
What is the InChIKey of [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NPFYFJWJRRWTAC-GLJUWKHASA-N. The full InChI is InChI=1S/C18H28O4/c1-17(2,3)16(20)22-11-12-6-7-13-14(21-5)10-15(19)18(13,4)9-8-12/h6,13-14H,7-11H2,1-5H3/t13-,14+,18+/m1/s1.
What are the key properties of [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate?
[(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 308.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,8aS)-1-methoxy-3a-methyl-3-oxo-1,2,4,5,8,8a-hexahydroazulen-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71747580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).