3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one

C24H29O3S+ — CID 144959764

IUPAC3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one
SMILESCCC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1
InChIInChI=1S/C24H29O3S/c1-4-24(2,3)23(28-13-11-26-12-14-28)22(25)18-9-10-21-19(16-18)15-17-7-5-6-8-20(17)27-21/h5-10,16,23H,4,11-15H2,1-3H3/q+1
InChIKeyKBECKQXRKQRJPQ-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.02
Rot. Bonds5

About 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one (PubChem CID 144959764) has the molecular formula C24H29O3S+ and a molecular weight of 397.56 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one
PubChem CID144959764
Molecular FormulaC24H29O3S+
Molecular Weight397.56 g/mol
Exact Mass397.18
IUPAC Name3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one
SMILESCCC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1
InChIInChI=1S/C24H29O3S/c1-4-24(2,3)23(28-13-11-26-12-14-28)22(25)18-9-10-21-19(16-18)15-17-7-5-6-8-20(17)27-21/h5-10,16,23H,4,11-15H2,1-3H3/q+1
InChIKeyKBECKQXRKQRJPQ-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.02
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-(9H-xanthen-2-yl)pentan-1-one?
The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one (CID 144959764) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one.
What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one?
The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one is CCC(C)(C)C(C(=O)c1ccc2c(c1)Cc1ccccc1O2)[S+]1CCOCC1.
What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one?
The InChIKey is KBECKQXRKQRJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29O3S/c1-4-24(2,3)23(28-13-11-26-12-14-28)22(25)18-9-10-21-19(16-18)15-17-7-5-6-8-20(17)27-21/h5-10,16,23H,4,11-15H2,1-3H3/q+1.
What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one?
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(9H-xanthen-2-yl)pentan-1-one has a molecular weight of 397.56 g/mol, XLogP of 5.02, 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-(9H-xanthen-2-yl)pentan-1-one is sourced from PubChem (CID 144959764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).