[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C19H28O3 — CID 46947114

IUPAC[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC=CCC1=C2CCC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C19H28O3/c1-6-8-13-14-9-7-10-16(22-17(21)18(2,3)4)19(14,5)12-11-15(13)20/h6,16H,1,7-12H2,2-5H3/t16-,19-/m0/s1
InChIKeyZMSXZFMZBUIIOV-LPHOPBHVSA-N
MW304.43 g/mol
LogP4.37
Rot. Bonds3

About [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 46947114) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID46947114
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC=CCC1=C2CCC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C19H28O3/c1-6-8-13-14-9-7-10-16(22-17(21)18(2,3)4)19(14,5)12-11-15(13)20/h6,16H,1,7-12H2,2-5H3/t16-,19-/m0/s1
InChIKeyZMSXZFMZBUIIOV-LPHOPBHVSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

Plectranthone
CID 10735607
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylpentanoate
CID 145971665
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
Acremeremophilane H
CID 132520161
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
[(2S,3R,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-10-oxo-1,3,4,5,6,7,8a,9-octahydrophenanthren-3-yl] acetate
CID 14287363
(3S)-3-acetoxyeremophil-7(11),9(10)-dien-8-one
CID 102400871
(3aR,8aR,9aR)-8a-methyl-3-methylidene-3a,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,5-dione
CID 162848926
5-Hydroxy-4a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-2(3h)-one
CID 290965
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
(4aS,5S)-5-ethoxy-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 168274777
[(1S,4aR,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl] acetate
CID 15923266

Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 46947114) is [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is C=CCC1=C2CCC[C@H](OC(=O)C(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZMSXZFMZBUIIOV-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-8-13-14-9-7-10-16(22-17(21)18(2,3)4)19(14,5)12-11-15(13)20/h6,16H,1,7-12H2,2-5H3/t16-,19-/m0/s1.
What are the key properties of [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 304.43 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-8a-methyl-6-oxo-5-prop-2-enyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 46947114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).