8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione

C22H29NO4S — CID 57101431

IUPAC8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCOSc1cccc2c1OCCC2
InChIInChI=1S/C22H29NO4S/c24-19-15-22(10-1-2-11-22)16-20(25)23(19)12-3-4-14-27-28-18-9-5-7-17-8-6-13-26-21(17)18/h5,7,9H,1-4,6,8,10-16H2
InChIKeyFFCJKJIMQVCJOA-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.52
Rot. Bonds7

About 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 57101431) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID57101431
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCOSc1cccc2c1OCCC2
InChIInChI=1S/C22H29NO4S/c24-19-15-22(10-1-2-11-22)16-20(25)23(19)12-3-4-14-27-28-18-9-5-7-17-8-6-13-26-21(17)18/h5,7,9H,1-4,6,8,10-16H2
InChIKeyFFCJKJIMQVCJOA-UHFFFAOYSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 57101431) is 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCOSc1cccc2c1OCCC2.
What is the InChIKey of 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is FFCJKJIMQVCJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c24-19-15-22(10-1-2-11-22)16-20(25)23(19)12-3-4-14-27-28-18-9-5-7-17-8-6-13-26-21(17)18/h5,7,9H,1-4,6,8,10-16H2.
What are the key properties of 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 403.54 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 57101431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).