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

C26H26N2O6 — CID 11754084

IUPAC1-[(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
SMILESCCc1cn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C26H26N2O6/c1-2-17-14-27(26(31)28(23(17)29)24(30)18-9-5-3-6-10-18)20-13-21-22(32-15-20)16-33-25(34-21)19-11-7-4-8-12-19/h3-12,14,20-22,25H,2,13,15-16H2,1H3/t20-,21-,22+,25?/m0/s1
InChIKeyQKUCHFICLKTKFX-SVKILVKPSA-N
MW462.50 g/mol
LogP2.71
Rot. Bonds4

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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione (PubChem CID 11754084) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione
PubChem CID11754084
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
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-ethylpyrimidine-2,4-dione
SMILESCCc1cn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C26H26N2O6/c1-2-17-14-27(26(31)28(23(17)29)24(30)18-9-5-3-6-10-18)20-13-21-22(32-15-20)16-33-25(34-21)19-11-7-4-8-12-19/h3-12,14,20-22,25H,2,13,15-16H2,1H3/t20-,21-,22+,25?/m0/s1
InChIKeyQKUCHFICLKTKFX-SVKILVKPSA-N
XLogP2.71
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.71
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-ethylpyrimidine-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-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
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
[(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
[(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
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044

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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione (CID 11754084) 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-ethylpyrimidine-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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione is CCc1cn([C@@H]2CO[C@@H]3COC(c4ccccc4)O[C@H]3C2)c(=O)n(C(=O)c2ccccc2)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-ethylpyrimidine-2,4-dione?
The InChIKey is QKUCHFICLKTKFX-SVKILVKPSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-2-17-14-27(26(31)28(23(17)29)24(30)18-9-5-3-6-10-18)20-13-21-22(32-15-20)16-33-25(34-21)19-11-7-4-8-12-19/h3-12,14,20-22,25H,2,13,15-16H2,1H3/t20-,21-,22+,25?/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-ethylpyrimidine-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-ethylpyrimidine-2,4-dione has a molecular weight of 462.50 g/mol, XLogP of 2.71, 4 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-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 11754084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).