5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione

C25H26N2O6 — CID 11487746

IUPAC5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@]3(OCc4ccccc4)CO[C@H]23)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N2O6/c1-17-12-27(24(29)26-22(17)28)23-21-25(16-31-21,32-14-19-10-6-3-7-11-19)20(33-23)15-30-13-18-8-4-2-5-9-18/h2-12,20-21,23H,13-16H2,1H3,(H,26,28,29)/t20-,21-,23-,25-/m1/s1
InChIKeyVVKWCUTYSGOHLZ-AFFJLAOCSA-N
MW450.49 g/mol
LogP2.31
Rot. Bonds8

About 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione

5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione (PubChem CID 11487746) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
PubChem CID11487746
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@]3(OCc4ccccc4)CO[C@H]23)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N2O6/c1-17-12-27(24(29)26-22(17)28)23-21-25(16-31-21,32-14-19-10-6-3-7-11-19)20(33-23)15-30-13-18-8-4-2-5-9-18/h2-12,20-21,23H,13-16H2,1H3,(H,26,28,29)/t20-,21-,23-,25-/m1/s1
InChIKeyVVKWCUTYSGOHLZ-AFFJLAOCSA-N
XLogP2.31
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
CID 10578272
[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
CID 11307316
1-[(2R,3S,4S,5R)-4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10627755
3-[(2R,3S,4S,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]propyl 4-methylbenzenesulfonate
CID 10722914
1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139092300
1-[(2R,3aR,4R,5S,6R,6aR)-4,5-dihydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10896129
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
1-[(1R,2R,4S,5S)-1-hydroxy-2-(hydroxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]-5-methylpyrimidine-2,4-dione
CID 11242666
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10837093
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione (CID 11487746) is 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@]3(OCc4ccccc4)CO[C@H]23)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione?
The InChIKey is VVKWCUTYSGOHLZ-AFFJLAOCSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-17-12-27(24(29)26-22(17)28)23-21-25(16-31-21,32-14-19-10-6-3-7-11-19)20(33-23)15-30-13-18-8-4-2-5-9-18/h2-12,20-21,23H,13-16H2,1H3,(H,26,28,29)/t20-,21-,23-,25-/m1/s1.
What are the key properties of 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione?
5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione has a molecular weight of 450.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11487746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).