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

C24H28O4S — CID 144658333

IUPAC2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one
SMILESCC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)S1(C)CCOCC1
InChIInChI=1S/C24H28O4S/c1-24(2,3)23(29(4)13-11-27-12-14-29)21(25)16-9-10-20-18(15-16)22(26)17-7-5-6-8-19(17)28-20/h5-10,15,23H,11-14H2,1-4H3
InChIKeyFDYHBTJFZBDUHP-UHFFFAOYSA-N
MW412.55 g/mol
LogP5.01
Rot. Bonds3

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

2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one (PubChem CID 144658333) has the molecular formula C24H28O4S and a molecular weight of 412.55 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one
PubChem CID144658333
Molecular FormulaC24H28O4S
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one
SMILESCC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)S1(C)CCOCC1
InChIInChI=1S/C24H28O4S/c1-24(2,3)23(29(4)13-11-27-12-14-29)21(25)16-9-10-20-18(15-16)22(26)17-7-5-6-8-19(17)28-20/h5-10,15,23H,11-14H2,1-4H3
InChIKeyFDYHBTJFZBDUHP-UHFFFAOYSA-N
XLogP5.01
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
CID 140692067
2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
CID 118406364
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
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
dibenzofuran-2-yl(1,4-dioxan-2-yl)methanone
CID 62799394
bis(9-oxoxanthen-2-yl)iodanium
CID 23034927
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
propane;xanthen-9-one
CID 90876458
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one?
The IUPAC name of 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one (CID 144658333) is 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one is CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)S1(C)CCOCC1.
What is the InChIKey of 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one?
The InChIKey is FDYHBTJFZBDUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4S/c1-24(2,3)23(29(4)13-11-27-12-14-29)21(25)16-9-10-20-18(15-16)22(26)17-7-5-6-8-19(17)28-20/h5-10,15,23H,11-14H2,1-4H3.
What are the key properties of 2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one?
2-[3,3-dimethyl-2-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one has a molecular weight of 412.55 g/mol, XLogP of 5.01, 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-(4-methyl-1,4-oxathian-4-yl)butanoyl]xanthen-9-one is sourced from PubChem (CID 144658333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).