ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate

C17H22O4 — CID 79303995

IUPACethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)C1(CC)OC12CCCc1cc(OC)ccc12
InChIInChI=1S/C17H22O4/c1-4-16(15(18)20-5-2)17(21-16)10-6-7-12-11-13(19-3)8-9-14(12)17/h8-9,11H,4-7,10H2,1-3H3
InChIKeyRVXQCUAYEZQHGW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate

ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate (PubChem CID 79303995) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
PubChem CID79303995
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
SMILESCCOC(=O)C1(CC)OC12CCCc1cc(OC)ccc12
InChIInChI=1S/C17H22O4/c1-4-16(15(18)20-5-2)17(21-16)10-6-7-12-11-13(19-3)8-9-14(12)17/h8-9,11H,4-7,10H2,1-3H3
InChIKeyRVXQCUAYEZQHGW-UHFFFAOYSA-N
XLogP2.97
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 101340155
ethyl 2-(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)butanoate
CID 62394893
2-(1-amino-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)ethanol
CID 65239684
6-methoxy-1-(propylamino)-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 60796789
2-ethoxy-N-[(1-hydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]acetamide
CID 91631099
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
ethyl 2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)propanoate
CID 70809295
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
2-[1-(aminomethyl)-5-methoxy-2,3-dihydroinden-1-yl]acetic acid
CID 83911976
5-ethyl-2-methoxy-6-(4-methoxyphenyl)-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-ol
CID 68730786
methyl 2-[1-(ethylamino)-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234712

Frequently Asked Questions

What is the IUPAC name of ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
The IUPAC name of ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate (CID 79303995) is ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate.
What is the SMILES notation for ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
The canonical SMILES for ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate is CCOC(=O)C1(CC)OC12CCCc1cc(OC)ccc12.
What is the InChIKey of ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
The InChIKey is RVXQCUAYEZQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-16(15(18)20-5-2)17(21-16)10-6-7-12-11-13(19-3)8-9-14(12)17/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate?
ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-ethyl-7-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate is sourced from PubChem (CID 79303995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).