[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H21F3O7 — CID 53493441

IUPAC[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1c2c(ccc3oc(=O)ccc23)OC(C)(C)[C@@H]1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H21F3O7/c1-22(2)20(29)19(18-14-9-12-17(28)32-15(14)10-11-16(18)34-22)33-21(30)23(31-3,24(25,26)27)13-7-5-4-6-8-13/h4-12,19-20,29H,1-3H3/t19-,20-,23-/m1/s1
InChIKeyPQAJKQDALXAYFC-TXTKFYIRSA-N
MW478.42 g/mol
LogP4.01
Rot. Bonds4

About [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 53493441) has the molecular formula C24H21F3O7 and a molecular weight of 478.42 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID53493441
Molecular FormulaC24H21F3O7
Molecular Weight478.42 g/mol
Exact Mass478.12
IUPAC Name[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H]1c2c(ccc3oc(=O)ccc23)OC(C)(C)[C@@H]1O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H21F3O7/c1-22(2)20(29)19(18-14-9-12-17(28)32-15(14)10-11-16(18)34-22)33-21(30)23(31-3,24(25,26)27)13-7-5-4-6-8-13/h4-12,19-20,29H,1-3H3/t19-,20-,23-/m1/s1
InChIKeyPQAJKQDALXAYFC-TXTKFYIRSA-N
XLogP4.01
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 53493441) is [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H]1c2c(ccc3oc(=O)ccc23)OC(C)(C)[C@@H]1O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is PQAJKQDALXAYFC-TXTKFYIRSA-N. The full InChI is InChI=1S/C24H21F3O7/c1-22(2)20(29)19(18-14-9-12-17(28)32-15(14)10-11-16(18)34-22)33-21(30)23(31-3,24(25,26)27)13-7-5-4-6-8-13/h4-12,19-20,29H,1-3H3/t19-,20-,23-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 478.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-3,3-dimethyl-8-oxo-1,2-dihydropyrano[3,2-f]chromen-1-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 53493441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).