(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol

C26H30FNO7 — CID 145270444

IUPAC(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol
SMILESC1C[C@H]2OCC[C@H]2O1.CCOC(=O)c1c(O)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CO
InChIInChI=1S/C19H16FNO4.C6H10O2.CH4O/c1-2-25-19(24)16-17(22)14-5-3-4-6-15(14)21(18(16)23)11-12-7-9-13(20)10-8-12;1-3-7-6-2-4-8-5(1)6;1-2/h3-10,22H,2,11H2,1H3;5-6H,1-4H2;2H,1H3/t;5-,6-;/m.1./s1
InChIKeyZMYKKIBEXDBJHL-JGHXHLRYSA-N
MW487.52 g/mol
LogP3.24
Rot. Bonds4

About (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol

(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol (PubChem CID 145270444) has the molecular formula C26H30FNO7 and a molecular weight of 487.52 g/mol. Its IUPAC name is (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol.

Molecular Properties

Compound Name(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol
PubChem CID145270444
Molecular FormulaC26H30FNO7
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol
SMILESC1C[C@H]2OCC[C@H]2O1.CCOC(=O)c1c(O)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CO
InChIInChI=1S/C19H16FNO4.C6H10O2.CH4O/c1-2-25-19(24)16-17(22)14-5-3-4-6-15(14)21(18(16)23)11-12-7-9-13(20)10-8-12;1-3-7-6-2-4-8-5(1)6;1-2/h3-10,22H,2,11H2,1H3;5-6H,1-4H2;2H,1H3/t;5-,6-;/m.1./s1
InChIKeyZMYKKIBEXDBJHL-JGHXHLRYSA-N
XLogP3.24
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol?
The IUPAC name of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol (CID 145270444) is (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol.
What is the SMILES notation for (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol?
The canonical SMILES for (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol is C1C[C@H]2OCC[C@H]2O1.CCOC(=O)c1c(O)c2ccccc2n(Cc2ccc(F)cc2)c1=O.CO.
What is the InChIKey of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol?
The InChIKey is ZMYKKIBEXDBJHL-JGHXHLRYSA-N. The full InChI is InChI=1S/C19H16FNO4.C6H10O2.CH4O/c1-2-25-19(24)16-17(22)14-5-3-4-6-15(14)21(18(16)23)11-12-7-9-13(20)10-8-12;1-3-7-6-2-4-8-5(1)6;1-2/h3-10,22H,2,11H2,1H3;5-6H,1-4H2;2H,1H3/t;5-,6-;/m.1./s1.
What are the key properties of (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol?
(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol has a molecular weight of 487.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethyl 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxylate;methanol is sourced from PubChem (CID 145270444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).