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

C24H27BrO5 — CID 1042105

IUPAC9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O
InChIInChI=1S/C24H27BrO5/c1-23(2)8-15(27)21-18(10-23)30-19-11-24(3,4)9-16(28)22(19)20(21)12-6-17(29-5)14(26)7-13(12)25/h6-7,20,26H,8-11H2,1-5H3
InChIKeyCFMDYAQILNGYAK-UHFFFAOYSA-N
MW475.38 g/mol
LogP5.56
Rot. Bonds2

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

9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 1042105) has the molecular formula C24H27BrO5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID1042105
Molecular FormulaC24H27BrO5
Molecular Weight475.38 g/mol
Exact Mass474.10
IUPAC Name9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1O
InChIInChI=1S/C24H27BrO5/c1-23(2)8-15(27)21-18(10-23)30-19-11-24(3,4)9-16(28)22(19)20(21)12-6-17(29-5)14(26)7-13(12)25/h6-7,20,26H,8-11H2,1-5H3
InChIKeyCFMDYAQILNGYAK-UHFFFAOYSA-N
XLogP5.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 1042105) is 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-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)c(Br)cc1O.
What is the InChIKey of 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is CFMDYAQILNGYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO5/c1-23(2)8-15(27)21-18(10-23)30-19-11-24(3,4)9-16(28)22(19)20(21)12-6-17(29-5)14(26)7-13(12)25/h6-7,20,26H,8-11H2,1-5H3.
What are the key properties of 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 475.38 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1042105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).