3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one

C26H29O3S+ — CID 140692103

IUPAC3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)c2ccccc12)[S+]1CCOCC1
InChIInChI=1S/C26H29O3S/c1-26(2,3)25(30-17-15-28-16-18-30)24(27)22-13-14-23(21-12-8-7-11-20(21)22)29-19-9-5-4-6-10-19/h4-14,25H,15-18H2,1-3H3/q+1
InChIKeyPPUVXMAELKMTKK-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.88
Rot. Bonds5

About 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one (PubChem CID 140692103) has the molecular formula C26H29O3S+ and a molecular weight of 421.58 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one
PubChem CID140692103
Molecular FormulaC26H29O3S+
Molecular Weight421.58 g/mol
Exact Mass421.18
IUPAC Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)c2ccccc12)[S+]1CCOCC1
InChIInChI=1S/C26H29O3S/c1-26(2,3)25(30-17-15-28-16-18-30)24(27)22-13-14-23(21-12-8-7-11-20(21)22)29-19-9-5-4-6-10-19/h4-14,25H,15-18H2,1-3H3/q+1
InChIKeyPPUVXMAELKMTKK-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one (CID 140692103) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one is CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)c2ccccc12)[S+]1CCOCC1.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one?
The InChIKey is PPUVXMAELKMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O3S/c1-26(2,3)25(30-17-15-28-16-18-30)24(27)22-13-14-23(21-12-8-7-11-20(21)22)29-19-9-5-4-6-10-19/h4-14,25H,15-18H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one?
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one has a molecular weight of 421.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxynaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 140692103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).