(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C24H13F3O6 — CID 97426239

IUPAC(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@H](c2ccc(F)c(F)c2F)c2c(c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)O1
InChIInChI=1S/C24H13F3O6/c25-13-7-6-11(19(26)20(13)27)12-8-16(29)33-24-17(12)23-18(21(30)22(24)31)14(28)9-15(32-23)10-4-2-1-3-5-10/h1-7,9,12,30-31H,8H2/t12-/m1/s1
InChIKeyGLDACDMBZVXPOM-GFCCVEGCSA-N
MW454.36 g/mol
LogP4.73
Rot. Bonds2

About (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97426239) has the molecular formula C24H13F3O6 and a molecular weight of 454.36 g/mol. Its IUPAC name is (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97426239
Molecular FormulaC24H13F3O6
Molecular Weight454.36 g/mol
Exact Mass454.07
IUPAC Name(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESO=C1C[C@H](c2ccc(F)c(F)c2F)c2c(c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)O1
InChIInChI=1S/C24H13F3O6/c25-13-7-6-11(19(26)20(13)27)12-8-16(29)33-24-17(12)23-18(21(30)22(24)31)14(28)9-15(32-23)10-4-2-1-3-5-10/h1-7,9,12,30-31H,8H2/t12-/m1/s1
InChIKeyGLDACDMBZVXPOM-GFCCVEGCSA-N
XLogP4.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(10S)-5,6-dihydroxy-2-phenyl-10-quinolin-8-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424594
5,6-dihydroxy-2-phenyl-10-quinoxalin-5-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826018
(10S)-5,6-dihydroxy-2-phenyl-10-pyridin-4-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423998
(10S)-5,6-dihydroxy-10-(4-oxochromen-3-yl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97423817
5,6-dihydroxy-10-(4-methoxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827157
5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827308
(10R)-10-(1,3-benzodioxol-5-yl)-5,6-dihydroxy-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97425128
methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
CID 97425235
(10R)-5,6-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 98885051
5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826725
(10S)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424899
(10R)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424900

Frequently Asked Questions

What is the IUPAC name of (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97426239) is (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is O=C1C[C@H](c2ccc(F)c(F)c2F)c2c(c(O)c(O)c3c(=O)cc(-c4ccccc4)oc23)O1.
What is the InChIKey of (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is GLDACDMBZVXPOM-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H13F3O6/c25-13-7-6-11(19(26)20(13)27)12-8-16(29)33-24-17(12)23-18(21(30)22(24)31)14(28)9-15(32-23)10-4-2-1-3-5-10/h1-7,9,12,30-31H,8H2/t12-/m1/s1.
What are the key properties of (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 454.36 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5,6-dihydroxy-2-phenyl-10-(2,3,4-trifluorophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97426239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).