2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol

C17H15O7+ — CID 171381547

IUPAC2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol
SMILES[2H]C([2H])([2H])Oc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC([2H])([2H])[2H])c1O
InChIInChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1/i1D3,2D3
InChIKeyKZMACGJDUUWFCH-WFGJKAKNSA-O
MW337.34 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol

2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol (PubChem CID 171381547) has the molecular formula C17H15O7+ and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol.

Molecular Properties

Compound Name2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol
PubChem CID171381547
Molecular FormulaC17H15O7+
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol
SMILES[2H]C([2H])([2H])Oc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC([2H])([2H])[2H])c1O
InChIInChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1/i1D3,2D3
InChIKeyKZMACGJDUUWFCH-WFGJKAKNSA-O
XLogP3.22
TPSA110.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol?
The IUPAC name of 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol (CID 171381547) is 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol.
What is the SMILES notation for 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol?
The canonical SMILES for 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol is [2H]C([2H])([2H])Oc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC([2H])([2H])[2H])c1O.
What is the InChIKey of 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol?
The InChIKey is KZMACGJDUUWFCH-WFGJKAKNSA-O. The full InChI is InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1/i1D3,2D3.
What are the key properties of 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol?
2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol has a molecular weight of 337.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3,5-bis(trideuteriomethoxy)phenyl]chromenylium-3,5,7-triol is sourced from PubChem (CID 171381547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).