4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one

C22H22O4S — CID 14682665

IUPAC4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCCS(=O)C1=C(C(=O)c2cccc3ccccc23)C(=O)OC12CCCCC2
InChIInChI=1S/C22H22O4S/c1-2-27(25)20-18(21(24)26-22(20)13-6-3-7-14-22)19(23)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,2-3,6-7,13-14H2,1H3
InChIKeyAEISTNWALUFXMU-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.30
Rot. Bonds4

About 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one

4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 14682665) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID14682665
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCCS(=O)C1=C(C(=O)c2cccc3ccccc23)C(=O)OC12CCCCC2
InChIInChI=1S/C22H22O4S/c1-2-27(25)20-18(21(24)26-22(20)13-6-3-7-14-22)19(23)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,2-3,6-7,13-14H2,1H3
InChIKeyAEISTNWALUFXMU-UHFFFAOYSA-N
XLogP4.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 14682665) is 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one is CCS(=O)C1=C(C(=O)c2cccc3ccccc23)C(=O)OC12CCCCC2.
What is the InChIKey of 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is AEISTNWALUFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-2-27(25)20-18(21(24)26-22(20)13-6-3-7-14-22)19(23)17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,2-3,6-7,13-14H2,1H3.
What are the key properties of 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one?
4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 382.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfinyl-3-(naphthalene-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 14682665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).