ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate

C17H22O4 — CID 11022615

IUPACethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate
SMILESCCOC(=O)CC[C@]1(C)C=CC(=O)[C@@]2(C=O)CC=CC[C@@H]12
InChIInChI=1S/C17H22O4/c1-3-21-15(20)8-11-16(2)10-7-14(19)17(12-18)9-5-4-6-13(16)17/h4-5,7,10,12-13H,3,6,8-9,11H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyWSGIBPPHAKATFZ-RRQGHBQHSA-N
MW290.36 g/mol
LogP2.63
Rot. Bonds5

About ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate

ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate (PubChem CID 11022615) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate
PubChem CID11022615
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate
SMILESCCOC(=O)CC[C@]1(C)C=CC(=O)[C@@]2(C=O)CC=CC[C@@H]12
InChIInChI=1S/C17H22O4/c1-3-21-15(20)8-11-16(2)10-7-14(19)17(12-18)9-5-4-6-13(16)17/h4-5,7,10,12-13H,3,6,8-9,11H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyWSGIBPPHAKATFZ-RRQGHBQHSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(1R,4aS,8aS)-1,4a,6-trimethyl-5-oxo-8,8a-dihydro-4H-naphthalen-1-yl]acetate
CID 101059028
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 3-(1-hydroxycyclobutyl)propanoate
CID 66323401
ethyl (2Z)-2-ethylidene-6,6-dimethylcyclohex-3-ene-1-carboxylate
CID 70603216
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
ethyl 2-(1-hydroxy-5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 15749040
ethyl 2-(5-oxo-2H-thiophen-2-yl)acetate
CID 15415462
ethyl 2-(5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 142858337
ethyl 3-(8-formyl-8-methyl-6,7-dihydro-5H-naphthalen-2-yl)propanoate
CID 57209384
ethyl (3aR,6aS,7R,10aS)-7-(2-ethoxy-2-oxoethyl)-1-hydroxy-10-oxo-3,3a,6,6a-tetrahydro-1H-benzo[d][2]benzofuran-7-carboxylate
CID 11245453
ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 21430990

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate (CID 11022615) is ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate is CCOC(=O)CC[C@]1(C)C=CC(=O)[C@@]2(C=O)CC=CC[C@@H]12.
What is the InChIKey of ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate?
The InChIKey is WSGIBPPHAKATFZ-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-21-15(20)8-11-16(2)10-7-14(19)17(12-18)9-5-4-6-13(16)17/h4-5,7,10,12-13H,3,6,8-9,11H2,1-2H3/t13-,16-,17+/m0/s1.
What are the key properties of ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate?
ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate has a molecular weight of 290.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,4aS,8aS)-4a-formyl-1-methyl-4-oxo-8,8a-dihydro-5H-naphthalen-1-yl]propanoate is sourced from PubChem (CID 11022615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).