ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate

C18H18O3 — CID 53238352

IUPACethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate
SMILESCCOC(=O)C1CCC2(C=CC(=O)C=C2)c2ccccc21
InChIInChI=1S/C18H18O3/c1-2-21-17(20)15-9-12-18(10-7-13(19)8-11-18)16-6-4-3-5-14(15)16/h3-8,10-11,15H,2,9,12H2,1H3
InChIKeyVTBBDKHLCPLYST-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.06
Rot. Bonds2

About ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate

ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate (PubChem CID 53238352) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate.

Molecular Properties

Compound Nameethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate
PubChem CID53238352
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nameethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate
SMILESCCOC(=O)C1CCC2(C=CC(=O)C=C2)c2ccccc21
InChIInChI=1S/C18H18O3/c1-2-21-17(20)15-9-12-18(10-7-13(19)8-11-18)16-6-4-3-5-14(15)16/h3-8,10-11,15H,2,9,12H2,1H3
InChIKeyVTBBDKHLCPLYST-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate?
The IUPAC name of ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate (CID 53238352) is ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate.
What is the SMILES notation for ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate?
The canonical SMILES for ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate is CCOC(=O)C1CCC2(C=CC(=O)C=C2)c2ccccc21.
What is the InChIKey of ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate?
The InChIKey is VTBBDKHLCPLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-21-17(20)15-9-12-18(10-7-13(19)8-11-18)16-6-4-3-5-14(15)16/h3-8,10-11,15H,2,9,12H2,1H3.
What are the key properties of ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate?
ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6'-oxospiro[2,3-dihydro-1H-naphthalene-4,3'-cyclohexa-1,4-diene]-1-carboxylate is sourced from PubChem (CID 53238352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).