bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride

C30H23ClO12+2 — CID 173046871

IUPACbis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride
SMILESCl.Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIInChI=1S/2C15H10O6.ClH/c2*16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h2*1-6H,(H4-,16,17,18,19,20);1H/p+2
InChIKeyQKLWDPIMLPAAMI-UHFFFAOYSA-P
MW610.96 g/mol
LogP6.24
Rot. Bonds2

About bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride

bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride (PubChem CID 173046871) has the molecular formula C30H23ClO12+2 and a molecular weight of 610.96 g/mol. Its IUPAC name is bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride.

Molecular Properties

Compound Namebis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride
PubChem CID173046871
Molecular FormulaC30H23ClO12+2
Molecular Weight610.96 g/mol
Exact Mass610.09
IUPAC Namebis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride
SMILESCl.Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIInChI=1S/2C15H10O6.ClH/c2*16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h2*1-6H,(H4-,16,17,18,19,20);1H/p+2
InChIKeyQKLWDPIMLPAAMI-UHFFFAOYSA-P
XLogP6.24
TPSA224.90 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 56.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride?
The IUPAC name of bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride (CID 173046871) is bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride.
What is the SMILES notation for bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride?
The canonical SMILES for bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride is Cl.Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1.
What is the InChIKey of bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride?
The InChIKey is QKLWDPIMLPAAMI-UHFFFAOYSA-P. The full InChI is InChI=1S/2C15H10O6.ClH/c2*16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h2*1-6H,(H4-,16,17,18,19,20);1H/p+2.
What are the key properties of bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride?
bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride has a molecular weight of 610.96 g/mol, XLogP of 6.24, 2 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol);hydrochloride is sourced from PubChem (CID 173046871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).