1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione

C24H21FN2O6 — CID 10389144

IUPAC1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c1=O
InChIInChI=1S/C24H21FN2O6/c25-18-12-26(24(30)27(22(18)29)21(28)15-7-3-1-4-8-15)17-11-19-20(31-13-17)14-32-23(33-19)16-9-5-2-6-10-16/h1-10,12,17,19-20,23H,11,13-14H2/t17-,19-,20+,23?/m0/s1
InChIKeyVKZUGBJYBPEYBO-OSENPYSUSA-N
MW452.44 g/mol
LogP2.28
Rot. Bonds3

About 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione

1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione (PubChem CID 10389144) has the molecular formula C24H21FN2O6 and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione
PubChem CID10389144
Molecular FormulaC24H21FN2O6
Molecular Weight452.44 g/mol
Exact Mass452.14
IUPAC Name1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione
SMILESO=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c1=O
InChIInChI=1S/C24H21FN2O6/c25-18-12-26(24(30)27(22(18)29)21(28)15-7-3-1-4-8-15)17-11-19-20(31-13-17)14-32-23(33-19)16-9-5-2-6-10-16/h1-10,12,17,19-20,23H,11,13-14H2/t17-,19-,20+,23?/m0/s1
InChIKeyVKZUGBJYBPEYBO-OSENPYSUSA-N
XLogP2.28
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 11113109
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-ethylpyrimidine-2,4-dione
CID 11754084
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 10071574
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
3-benzoyl-5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57212411
[(2R,3S,5R)-5-(3-benzoyl-5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022657
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957
[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
CID 96925827
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 67045674

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione (CID 10389144) is 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione is O=C(c1ccccc1)n1c(=O)c(F)cn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c1=O.
What is the InChIKey of 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione?
The InChIKey is VKZUGBJYBPEYBO-OSENPYSUSA-N. The full InChI is InChI=1S/C24H21FN2O6/c25-18-12-26(24(30)27(22(18)29)21(28)15-7-3-1-4-8-15)17-11-19-20(31-13-17)14-32-23(33-19)16-9-5-2-6-10-16/h1-10,12,17,19-20,23H,11,13-14H2/t17-,19-,20+,23?/m0/s1.
What are the key properties of 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione?
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione has a molecular weight of 452.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 10389144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).