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

C20H19BrO5 — CID 1228590

IUPAC9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C20H19BrO5/c1-25-16-9-10(8-11(21)20(16)24)17-18-12(22)4-2-6-14(18)26-15-7-3-5-13(23)19(15)17/h8-9,17,24H,2-7H2,1H3
InChIKeySTOPSZCSKDJMSP-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.29
Rot. Bonds2

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

9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 1228590) has the molecular formula C20H19BrO5 and a molecular weight of 419.27 g/mol. Its IUPAC name is 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID1228590
Molecular FormulaC20H19BrO5
Molecular Weight419.27 g/mol
Exact Mass418.04
IUPAC Name9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C20H19BrO5/c1-25-16-9-10(8-11(21)20(16)24)17-18-12(22)4-2-6-14(18)26-15-7-3-5-13(23)19(15)17/h8-9,17,24H,2-7H2,1H3
InChIKeySTOPSZCSKDJMSP-UHFFFAOYSA-N
XLogP4.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 1228590) is 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is STOPSZCSKDJMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO5/c1-25-16-9-10(8-11(21)20(16)24)17-18-12(22)4-2-6-14(18)26-15-7-3-5-13(23)19(15)17/h8-9,17,24H,2-7H2,1H3.
What are the key properties of 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 419.27 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1228590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).