ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate

C17H24O3 — CID 101059028

IUPACethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
SMILESCCOC(=O)C[C@]1(C)C=CC[C@]2(C)C(=O)C(C)=CC[C@@H]12
InChIInChI=1S/C17H24O3/c1-5-20-14(18)11-16(3)9-6-10-17(4)13(16)8-7-12(2)15(17)19/h6-7,9,13H,5,8,10-11H2,1-4H3/t13-,16-,17-/m0/s1
InChIKeySZLBDIPWTSBSMZ-JQFCIGGWSA-N
MW276.38 g/mol
LogP3.45
Rot. Bonds3

About ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate

ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate (PubChem CID 101059028) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
PubChem CID101059028
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
SMILESCCOC(=O)C[C@]1(C)C=CC[C@]2(C)C(=O)C(C)=CC[C@@H]12
InChIInChI=1S/C17H24O3/c1-5-20-14(18)11-16(3)9-6-10-17(4)13(16)8-7-12(2)15(17)19/h6-7,9,13H,5,8,10-11H2,1-4H3/t13-,16-,17-/m0/s1
InChIKeySZLBDIPWTSBSMZ-JQFCIGGWSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5R,8aS)-5-(bromomethyl)-2,5,8a-trimethyl-4a,8-dihydro-4H-naphthalen-1-one
CID 11231400
ethyl 2-(1-hydroxy-5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 15749040
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate
CID 11022615
ethyl 2-(1-hydroxy-4-methyl-2-oxocyclopentyl)acetate
CID 57221354
ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 21430990
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
CID 139266075
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-(5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 142858337
ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate
CID 124639493
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate (CID 101059028) is ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate is CCOC(=O)C[C@]1(C)C=CC[C@]2(C)C(=O)C(C)=CC[C@@H]12.
What is the InChIKey of ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
The InChIKey is SZLBDIPWTSBSMZ-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-20-14(18)11-16(3)9-6-10-17(4)13(16)8-7-12(2)15(17)19/h6-7,9,13H,5,8,10-11H2,1-4H3/t13-,16-,17-/m0/s1.
What are the key properties of ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate?
ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate has a molecular weight of 276.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate is sourced from PubChem (CID 101059028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).