1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C18H20N2O5 — CID 177248449

IUPAC1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCC[C@]12COC(C1OCc1ccccc1)[C@H](n1ccc(=O)[nH]c1=O)O2
InChIInChI=1S/C18H20N2O5/c1-2-18-11-24-14(15(18)23-10-12-6-4-3-5-7-12)16(25-18)20-9-8-13(21)19-17(20)22/h3-9,14-16H,2,10-11H2,1H3,(H,19,21,22)/t14?,15?,16-,18+/m1/s1
InChIKeyXGJBWAJZWHRCPY-IOTAOYMUSA-N
MW344.37 g/mol
LogP1.20
Rot. Bonds5

About 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 177248449) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID177248449
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCC[C@]12COC(C1OCc1ccccc1)[C@H](n1ccc(=O)[nH]c1=O)O2
InChIInChI=1S/C18H20N2O5/c1-2-18-11-24-14(15(18)23-10-12-6-4-3-5-7-12)16(25-18)20-9-8-13(21)19-17(20)22/h3-9,14-16H,2,10-11H2,1H3,(H,19,21,22)/t14?,15?,16-,18+/m1/s1
InChIKeyXGJBWAJZWHRCPY-IOTAOYMUSA-N
XLogP1.20
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 89154951
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
[(1R,3R)-3-(2,4-dioxopyrimidin-1-yl)-7-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl benzoate
CID 146892394
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
[(3S)-2-acetyloxy-5,5-diethyl-4-phenylmethoxyoxolan-3-yl] acetate;(2S,3S)-5,5-diethyl-4-phenylmethoxyoxolane-2,3-diol;[(2R,3S)-2-(2,4-dioxopyrimidin-1-yl)-5,5-diethyl-4-phenylmethoxyoxolan-3-yl] acetate;bis(1-[(1R,3R,4S)-1-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione);1H-pyrimidine-2,4-dione
CID 158138923
[(2R,3R,4R,5R,9S)-3-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-1-oxaspiro[4.4]non-6-en-9-yl] acetate
CID 134833669
1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
CID 88542485
[(1S,3R,4S,7R)-3-(2,4-dioxopyrimidin-1-yl)-1-(morpholin-4-ylmethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxy-oxophosphanium
CID 174332884
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(1R,2'R,3'R,4'R,5S,6S)-7-benzyl-2'-(2,4-dioxopyrimidin-1-yl)-4'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-oxolane]-3'-yl] acetate
CID 23582918

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 177248449) is 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is CC[C@]12COC(C1OCc1ccccc1)[C@H](n1ccc(=O)[nH]c1=O)O2.
What is the InChIKey of 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is XGJBWAJZWHRCPY-IOTAOYMUSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-18-11-24-14(15(18)23-10-12-6-4-3-5-7-12)16(25-18)20-9-8-13(21)19-17(20)22/h3-9,14-16H,2,10-11H2,1H3,(H,19,21,22)/t14?,15?,16-,18+/m1/s1.
What are the key properties of 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 344.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 177248449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).