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

C25H24N2O6 — CID 11113109

IUPAC1-[(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
SMILESCc1cn([C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C25H24N2O6/c1-16-13-26(25(30)27(22(16)28)23(29)17-8-4-2-5-9-17)19-12-20-21(31-14-19)15-32-24(33-20)18-10-6-3-7-11-18/h2-11,13,19-21,24H,12,14-15H2,1H3/t19-,20-,21+,24+/m0/s1
InChIKeyKQQRIDHEKSEEML-VMIIQTFKSA-N
MW448.48 g/mol
LogP2.45
Rot. Bonds3

About 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

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 (PubChem CID 11113109) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11113109
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name1-[(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
SMILESCc1cn([C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C25H24N2O6/c1-16-13-26(25(30)27(22(16)28)23(29)17-8-4-2-5-9-17)19-12-20-21(31-14-19)15-32-24(33-20)18-10-6-3-7-11-18/h2-11,13,19-21,24H,12,14-15H2,1H3/t19-,20-,21+,24+/m0/s1
InChIKeyKQQRIDHEKSEEML-VMIIQTFKSA-N
XLogP2.45
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-benzoylpyrimidine-2,4-dione
CID 10071574
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
3-benzoyl-5-methyl-1-[(1S,3R)-3-(1-phosphorosooxyethoxy)cyclohexyl]pyrimidine-2,4-dione
CID 118445853
9H-fluoren-9-ylmethyl 2-acetyl-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 21044265
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3C2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is KQQRIDHEKSEEML-VMIIQTFKSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-16-13-26(25(30)27(22(16)28)23(29)17-8-4-2-5-9-17)19-12-20-21(31-14-19)15-32-24(33-20)18-10-6-3-7-11-18/h2-11,13,19-21,24H,12,14-15H2,1H3/t19-,20-,21+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11113109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).