6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one

C25H20O9 — CID 54715402

IUPAC6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one
SMILESCC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1
InChIInChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1
InChIKeyKYFXISLAEBFZFO-NJPHHMIOSA-N
MW464.43 g/mol
LogP3.67
Rot. Bonds4

About 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one

6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one (PubChem CID 54715402) has the molecular formula C25H20O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one
PubChem CID54715402
Molecular FormulaC25H20O9
Molecular Weight464.43 g/mol
Exact Mass464.11
IUPAC Name6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one
SMILESCC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1
InChIInChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1
InChIKeyKYFXISLAEBFZFO-NJPHHMIOSA-N
XLogP3.67
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one (CID 54715402) is 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one is CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1.
What is the InChIKey of 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one?
The InChIKey is KYFXISLAEBFZFO-NJPHHMIOSA-N. The full InChI is InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1.
What are the key properties of 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one?
6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one has a molecular weight of 464.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54715402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).