9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C25H26O6S — CID 1043326

About 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1043326) has the molecular formula C25H26O6S and a molecular weight of 454.54 g/mol. Its IUPAC name is 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

• Compound Name: 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• PubChem CID: 1043326
• Molecular Formula: C25H26O6S
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.15
• IUPAC Name: 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc12
• InChI: InChI=1S/C25H26O6S/c1-24(2)8-13(26)20-16(10-24)30-17-11-25(3,4)9-14(27)21(17)19(20)12-6-15(29-5)22-18(7-12)32-23(28)31-22/h6-7,19H,8-11H2,1-5H3
• InChIKey: IZKNYYPDSRGIFQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 82.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The IUPAC name of 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1043326) is 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

What is the SMILES notation for 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The canonical SMILES for 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc2sc(=O)oc12.

What is the InChIKey of 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

The InChIKey is IZKNYYPDSRGIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6S/c1-24(2)8-13(26)20-16(10-24)30-17-11-25(3,4)9-14(27)21(17)19(20)12-6-15(29-5)22-18(7-12)32-23(28)31-22/h6-7,19H,8-11H2,1-5H3.

What are the key properties of 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?

9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 454.54 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).