[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate

C20H32O3 — CID 53235907

IUPAC[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)=C1CC[C@@](C)(OC(=O)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C20H32O3/c1-12(2)14-10-11-20(7,23-18(22)19(4,5)6)15-9-8-13(3)16(15)17(14)21/h13,15-16H,8-11H2,1-7H3/t13-,15-,16+,20-/m1/s1
InChIKeyRNPDFMHYIDKSMK-BCEDRHLLSA-N
MW320.47 g/mol
LogP4.70
Rot. Bonds1

About [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate

[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate (PubChem CID 53235907) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate
PubChem CID53235907
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)=C1CC[C@@](C)(OC(=O)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C20H32O3/c1-12(2)14-10-11-20(7,23-18(22)19(4,5)6)15-9-8-13(3)16(15)17(14)21/h13,15-16H,8-11H2,1-7H3/t13-,15-,16+,20-/m1/s1
InChIKeyRNPDFMHYIDKSMK-BCEDRHLLSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
CID 53235905
[(1R,3aR,4R,8aR)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate
CID 53235906
4alpha,14alpha-Dimethyl-7,11-dioxo-5alpha-cholest-8-ene-3,4-lactone
CID 134692964
[(3aS,5R,5aR,8R,8aR)-1,5,8-trimethyl-2,7-dioxo-4,5a,6,8,8a,9-hexahydro-3aH-azuleno[6,7-b]furan-5-yl] acetate
CID 10709772
[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate
CID 11579980
(2'R,5R,16'S)-2',6',16'-trimethylspiro[oxolane-5,15'-tetracyclo[8.8.0.02,7.012,16]octadec-6-ene]-2,5'-dione
CID 143291113
2-[(3S,5R,8S)-3,8-dimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-azulen-5-yl]propan-2-yl acetate
CID 163483390
2-[(5R,8S,8aR)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]propan-2-yl acetate
CID 11242918
methyl (2S)-2-[(5R,8R,8aR)-8-acetyloxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8a-hexahydroazulen-5-yl]propanoate
CID 21593071
2-(3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)propan-2-yl acetate
CID 72766155

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate (CID 53235907) is [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate is CC(C)=C1CC[C@@](C)(OC(=O)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@@H]2C1=O.
What is the InChIKey of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate?
The InChIKey is RNPDFMHYIDKSMK-BCEDRHLLSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)14-10-11-20(7,23-18(22)19(4,5)6)15-9-8-13(3)16(15)17(14)21/h13,15-16H,8-11H2,1-7H3/t13-,15-,16+,20-/m1/s1.
What are the key properties of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate?
[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 320.47 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53235907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).