9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C25H29BrO5 — CID 1008248

IUPAC9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C25H29BrO5/c1-6-30-17-8-13(7-14(26)23(17)29)20-21-15(27)9-24(2,3)11-18(21)31-19-12-25(4,5)10-16(28)22(19)20/h7-8,20,29H,6,9-12H2,1-5H3
InChIKeyUZNAHPWJLHCHIH-UHFFFAOYSA-N
MW489.41 g/mol
LogP5.95
Rot. Bonds3

About 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1008248) has the molecular formula C25H29BrO5 and a molecular weight of 489.41 g/mol. Its IUPAC name is 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1008248
Molecular FormulaC25H29BrO5
Molecular Weight489.41 g/mol
Exact Mass488.12
IUPAC Name9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C25H29BrO5/c1-6-30-17-8-13(7-14(26)23(17)29)20-21-15(27)9-24(2,3)11-18(21)31-19-12-25(4,5)10-16(28)22(19)20/h7-8,20,29H,6,9-12H2,1-5H3
InChIKeyUZNAHPWJLHCHIH-UHFFFAOYSA-N
XLogP5.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1008248) is 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O.
What is the InChIKey of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is UZNAHPWJLHCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrO5/c1-6-30-17-8-13(7-14(26)23(17)29)20-21-15(27)9-24(2,3)11-18(21)31-19-12-25(4,5)10-16(28)22(19)20/h7-8,20,29H,6,9-12H2,1-5H3.
What are the key properties of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 489.41 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1008248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).