ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C21H18O5 — CID 7460050

IUPACethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]1(c1ccc(CC)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O5/c1-3-13-9-11-14(12-10-13)20-17(22)15-7-5-6-8-16(15)18(23)21(20,26-20)19(24)25-4-2/h5-12H,3-4H2,1-2H3/t20-,21-/m1/s1
InChIKeyPTOMMMVVCKNMMJ-NHCUHLMSSA-N
MW350.37 g/mol
LogP2.86
Rot. Bonds4

About ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 7460050) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Nameethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID7460050
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Nameethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]1(c1ccc(CC)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18O5/c1-3-13-9-11-14(12-10-13)20-17(22)15-7-5-6-8-16(15)18(23)21(20,26-20)19(24)25-4-2/h5-12H,3-4H2,1-2H3/t20-,21-/m1/s1
InChIKeyPTOMMMVVCKNMMJ-NHCUHLMSSA-N
XLogP2.86
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 98144684
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ethyl 2-[2-[(4-methylphenyl)methyl]-1,3-dioxoinden-2-yl]acetate
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ethyl 9-hydroxyfluorene-9-carboxylate
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CID 10517514
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436303
ethyl (1S)-1-(2-hydroxy-1,3-dioxoinden-2-yl)-2-oxocyclopentane-1-carboxylate
CID 762412
ethyl 2-fluoro-3-methyl-3-phenyloxirane-2-carboxylate
CID 102173659
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate
CID 122377703

Frequently Asked Questions

What is the IUPAC name of ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 7460050) is ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCOC(=O)[C@@]12O[C@]1(c1ccc(CC)cc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is PTOMMMVVCKNMMJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H18O5/c1-3-13-9-11-14(12-10-13)20-17(22)15-7-5-6-8-16(15)18(23)21(20,26-20)19(24)25-4-2/h5-12H,3-4H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?
ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1aR,7aS)-7a-(4-ethylphenyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 7460050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).