(6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)

C13H13O4W5Y4-3 — CID 59925096

IUPAC(6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)
SMILESCC(=O)OC[C-]1CCc2[c-]c(O)c(C)[c-]c2O1.[W].[W].[W].[W].[W].[Y].[Y].[Y].[Y]
InChIInChI=1S/C13H13O4.5W.4Y/c1-8-5-13-10(6-12(8)15)3-4-11(17-13)7-16-9(2)14;;;;;;;;;/h15H,3-4,7H2,1-2H3;;;;;;;;;/q-3;;;;;;;;;
InChIKeyBAJFXRVMAISKGI-UHFFFAOYSA-N
MW1508.07 g/mol
LogP1.70
Rot. Bonds2

About (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)

(6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium) (PubChem CID 59925096) has the molecular formula C13H13O4W5Y4-3 and a molecular weight of 1508.07 g/mol. Its IUPAC name is (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium).

Molecular Properties

Compound Name(6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)
PubChem CID59925096
Molecular FormulaC13H13O4W5Y4-3
Molecular Weight1508.07 g/mol
Exact Mass1508.46
IUPAC Name(6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)
SMILESCC(=O)OC[C-]1CCc2[c-]c(O)c(C)[c-]c2O1.[W].[W].[W].[W].[W].[Y].[Y].[Y].[Y]
InChIInChI=1S/C13H13O4.5W.4Y/c1-8-5-13-10(6-12(8)15)3-4-11(17-13)7-16-9(2)14;;;;;;;;;/h15H,3-4,7H2,1-2H3;;;;;;;;;/q-3;;;;;;;;;
InChIKeyBAJFXRVMAISKGI-UHFFFAOYSA-N
XLogP1.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001508.07
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)?
The IUPAC name of (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium) (CID 59925096) is (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium).
What is the SMILES notation for (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)?
The canonical SMILES for (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium) is CC(=O)OC[C-]1CCc2[c-]c(O)c(C)[c-]c2O1.[W].[W].[W].[W].[W].[Y].[Y].[Y].[Y].
What is the InChIKey of (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)?
The InChIKey is BAJFXRVMAISKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O4.5W.4Y/c1-8-5-13-10(6-12(8)15)3-4-11(17-13)7-16-9(2)14;;;;;;;;;/h15H,3-4,7H2,1-2H3;;;;;;;;;/q-3;;;;;;;;;.
What are the key properties of (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium)?
(6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium) has a molecular weight of 1508.07 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-7-methyl-3,4,5,8-tetrahydrochromene-2,5,8-triid-2-yl)methyl acetate;tungsten;tetrakis(yttrium) is sourced from PubChem (CID 59925096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).