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

C24H22N2O6 — CID 10071574

IUPAC1-[(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
SMILESO=C(c1ccccc1)n1c(=O)ccn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c1=O
InChIInChI=1S/C24H22N2O6/c27-21-11-12-25(24(29)26(21)22(28)16-7-3-1-4-8-16)18-13-19-20(30-14-18)15-31-23(32-19)17-9-5-2-6-10-17/h1-12,18-20,23H,13-15H2/t18-,19-,20+,23?/m0/s1
InChIKeyDHCKYIFDEKMUKX-FGTCZWJISA-N
MW434.45 g/mol
LogP2.14
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-benzoylpyrimidine-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-benzoylpyrimidine-2,4-dione (PubChem CID 10071574) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 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-benzoylpyrimidine-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-benzoylpyrimidine-2,4-dione
PubChem CID10071574
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name1-[(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
SMILESO=C(c1ccccc1)n1c(=O)ccn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c1=O
InChIInChI=1S/C24H22N2O6/c27-21-11-12-25(24(29)26(21)22(28)16-7-3-1-4-8-16)18-13-19-20(30-14-18)15-31-23(32-19)17-9-5-2-6-10-17/h1-12,18-20,23H,13-15H2/t18-,19-,20+,23?/m0/s1
InChIKeyDHCKYIFDEKMUKX-FGTCZWJISA-N
XLogP2.14
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.14
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-benzoylpyrimidine-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-fluoropyrimidine-2,4-dione
CID 10389144
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
3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
CID 25267898
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 11049994
3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
CID 102372543
3-benzoyl-1-(5-oxocyclopenten-1-yl)pyrimidine-2,4-dione
CID 132530733
[(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
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136

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-benzoylpyrimidine-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-benzoylpyrimidine-2,4-dione (CID 10071574) is 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.
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-benzoylpyrimidine-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-benzoylpyrimidine-2,4-dione is O=C(c1ccccc1)n1c(=O)ccn([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-benzoylpyrimidine-2,4-dione?
The InChIKey is DHCKYIFDEKMUKX-FGTCZWJISA-N. The full InChI is InChI=1S/C24H22N2O6/c27-21-11-12-25(24(29)26(21)22(28)16-7-3-1-4-8-16)18-13-19-20(30-14-18)15-31-23(32-19)17-9-5-2-6-10-17/h1-12,18-20,23H,13-15H2/t18-,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-benzoylpyrimidine-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-benzoylpyrimidine-2,4-dione has a molecular weight of 434.45 g/mol, XLogP of 2.14, 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-benzoylpyrimidine-2,4-dione is sourced from PubChem (CID 10071574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).