7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium

C21H19O6Y- — CID 140618579

IUPAC7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium
SMILESO=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(C3CC[CH-]CC3)ccc12.[Y]
InChIInChI=1S/C21H19O6.Y/c22-15-8-13(9-16(23)19(15)25)21-20(26)18(24)14-7-6-12(10-17(14)27-21)11-4-2-1-3-5-11;/h1,6-11,22-23,25-26H,2-5H2;/q-1;
InChIKeyUDOOIPHOSFKLAP-UHFFFAOYSA-N
MW456.28 g/mol
LogP4.14
Rot. Bonds2

About 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium

7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium (PubChem CID 140618579) has the molecular formula C21H19O6Y- and a molecular weight of 456.28 g/mol. Its IUPAC name is 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium.

Molecular Properties

Compound Name7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium
PubChem CID140618579
Molecular FormulaC21H19O6Y-
Molecular Weight456.28 g/mol
Exact Mass456.02
IUPAC Name7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium
SMILESO=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(C3CC[CH-]CC3)ccc12.[Y]
InChIInChI=1S/C21H19O6.Y/c22-15-8-13(9-16(23)19(15)25)21-20(26)18(24)14-7-6-12(10-17(14)27-21)11-4-2-1-3-5-11;/h1,6-11,22-23,25-26H,2-5H2;/q-1;
InChIKeyUDOOIPHOSFKLAP-UHFFFAOYSA-N
XLogP4.14
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium?
The IUPAC name of 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium (CID 140618579) is 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium.
What is the SMILES notation for 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium?
The canonical SMILES for 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium is O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(C3CC[CH-]CC3)ccc12.[Y].
What is the InChIKey of 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium?
The InChIKey is UDOOIPHOSFKLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O6.Y/c22-15-8-13(9-16(23)19(15)25)21-20(26)18(24)14-7-6-12(10-17(14)27-21)11-4-2-1-3-5-11;/h1,6-11,22-23,25-26H,2-5H2;/q-1;.
What are the key properties of 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium?
7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium has a molecular weight of 456.28 g/mol, XLogP of 4.14, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one;yttrium is sourced from PubChem (CID 140618579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).