2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one

C23H25O4S+ — CID 140692067

IUPAC2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
SMILESCC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1
InChIInChI=1S/C23H25O4S/c1-23(2,3)22(28-12-10-26-11-13-28)20(24)15-8-9-19-17(14-15)21(25)16-6-4-5-7-18(16)27-19/h4-9,14,22H,10-13H2,1-3H3/q+1
InChIKeyBGFDBZIOFPBGSH-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.19
Rot. Bonds3

About 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one

2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one (PubChem CID 140692067) has the molecular formula C23H25O4S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
PubChem CID140692067
Molecular FormulaC23H25O4S+
Molecular Weight397.52 g/mol
Exact Mass397.15
IUPAC Name2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
SMILESCC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1
InChIInChI=1S/C23H25O4S/c1-23(2,3)22(28-12-10-26-11-13-28)20(24)15-8-9-19-17(14-15)21(25)16-6-4-5-7-18(16)27-19/h4-9,14,22H,10-13H2,1-3H3/q+1
InChIKeyBGFDBZIOFPBGSH-UHFFFAOYSA-N
XLogP4.19
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one
CID 144658333
2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
CID 118406364
1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 171722815
1-dibenzofuran-2-yl-2-methylpropan-1-one;ethane
CID 170789790
2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one
CID 15643867
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
2-ethoxyxanthen-9-one
CID 14150405
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
propane;xanthen-9-one
CID 90876458

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one?
The IUPAC name of 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one (CID 140692067) is 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one is CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.
What is the InChIKey of 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one?
The InChIKey is BGFDBZIOFPBGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O4S/c1-23(2,3)22(28-12-10-26-11-13-28)20(24)15-8-9-19-17(14-15)21(25)16-6-4-5-7-18(16)27-19/h4-9,14,22H,10-13H2,1-3H3/q+1.
What are the key properties of 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one?
2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one has a molecular weight of 397.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one is sourced from PubChem (CID 140692067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).