[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

C26H18O10 — CID 59392436

IUPAC[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C1OC(C(O)COC(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(O)=C1O
InChIInChI=1S/C26H18O10/c27-12-5-7-16-19(9-12)35-20-10-13(28)6-8-17(20)21(16)14-3-1-2-4-15(14)25(32)34-11-18(29)24-22(30)23(31)26(33)36-24/h1-10,18,24,27,29-31H,11H2
InChIKeyJZSDJUJZWIIRGB-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.04
Rot. Bonds5

About [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 59392436) has the molecular formula C26H18O10 and a molecular weight of 490.42 g/mol. Its IUPAC name is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID59392436
Molecular FormulaC26H18O10
Molecular Weight490.42 g/mol
Exact Mass490.09
IUPAC Name[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C1OC(C(O)COC(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(O)=C1O
InChIInChI=1S/C26H18O10/c27-12-5-7-16-19(9-12)35-20-10-13(28)6-8-17(20)21(16)14-3-1-2-4-15(14)25(32)34-11-18(29)24-22(30)23(31)26(33)36-24/h1-10,18,24,27,29-31H,11H2
InChIKeyJZSDJUJZWIIRGB-UHFFFAOYSA-N
XLogP3.04
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 59392436) is [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is O=C1OC(C(O)COC(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)C(O)=C1O.
What is the InChIKey of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is JZSDJUJZWIIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O10/c27-12-5-7-16-19(9-12)35-20-10-13(28)6-8-17(20)21(16)14-3-1-2-4-15(14)25(32)34-11-18(29)24-22(30)23(31)26(33)36-24/h1-10,18,24,27,29-31H,11H2.
What are the key properties of [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 490.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 59392436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).