(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C26H16N2O6 — CID 97424518

IUPAC(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIInChI=1S/C26H16N2O6/c29-15-4-1-13(2-5-15)17-12-33-26-23-16(14-3-6-18-19(9-14)28-8-7-27-18)10-22(31)34-21(23)11-20(30)24(26)25(17)32/h1-9,11-12,16,29-30H,10H2/t16-/m0/s1
InChIKeyDGQBRJSDITYMOR-INIZCTEOSA-N
MW452.42 g/mol
LogP4.26
Rot. Bonds2

About (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97424518) has the molecular formula C26H16N2O6 and a molecular weight of 452.42 g/mol. Its IUPAC name is (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97424518
Molecular FormulaC26H16N2O6
Molecular Weight452.42 g/mol
Exact Mass452.10
IUPAC Name(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIInChI=1S/C26H16N2O6/c29-15-4-1-13(2-5-15)17-12-33-26-23-16(14-3-6-18-19(9-14)28-8-7-27-18)10-22(31)34-21(23)11-20(30)24(26)25(17)32/h1-9,11-12,16,29-30H,10H2/t16-/m0/s1
InChIKeyDGQBRJSDITYMOR-INIZCTEOSA-N
XLogP4.26
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97424518) is (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1C[C@@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1.
What is the InChIKey of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is DGQBRJSDITYMOR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H16N2O6/c29-15-4-1-13(2-5-15)17-12-33-26-23-16(14-3-6-18-19(9-14)28-8-7-27-18)10-22(31)34-21(23)11-20(30)24(26)25(17)32/h1-9,11-12,16,29-30H,10H2/t16-/m0/s1.
What are the key properties of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 452.42 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97424518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).