1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

C23H24N2O7 — CID 118028690

IUPAC1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCO[C@H]1[C@H]2O[C@H]3CC=CC(=O)[C@]31O[C@H]2n1cc(C)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C23H24N2O7/c1-14-11-24(22(28)25(20(14)27)13-30-12-15-7-4-3-5-8-15)21-18-19(29-2)23(32-21)16(26)9-6-10-17(23)31-18/h3-9,11,17-19,21H,10,12-13H2,1-2H3/t17-,18+,19-,21+,23-/m0/s1
InChIKeyYDXAXWNZNXUZMM-FFSTWTIQSA-N
MW440.45 g/mol
LogP1.07
Rot. Bonds6

About 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione

1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (PubChem CID 118028690) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
PubChem CID118028690
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
SMILESCO[C@H]1[C@H]2O[C@H]3CC=CC(=O)[C@]31O[C@H]2n1cc(C)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C23H24N2O7/c1-14-11-24(22(28)25(20(14)27)13-30-12-15-7-4-3-5-8-15)21-18-19(29-2)23(32-21)16(26)9-6-10-17(23)31-18/h3-9,11,17-19,21H,10,12-13H2,1-2H3/t17-,18+,19-,21+,23-/m0/s1
InChIKeyYDXAXWNZNXUZMM-FFSTWTIQSA-N
XLogP1.07
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11479329
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
1-[(2R,4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 58062025
5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 11606312
N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
CID 59119800
1-[(6aR,8R,9R,9aR)-9-[2-(methylamino)ethoxy]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59119814
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
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;ethane
CID 143737192
ethyl 2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]acetate
CID 18415006
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione (CID 118028690) is 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is CO[C@H]1[C@H]2O[C@H]3CC=CC(=O)[C@]31O[C@H]2n1cc(C)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
The InChIKey is YDXAXWNZNXUZMM-FFSTWTIQSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-14-11-24(22(28)25(20(14)27)13-30-12-15-7-4-3-5-8-15)21-18-19(29-2)23(32-21)16(26)9-6-10-17(23)31-18/h3-9,11,17-19,21H,10,12-13H2,1-2H3/t17-,18+,19-,21+,23-/m0/s1.
What are the key properties of 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione?
1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione has a molecular weight of 440.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 118028690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).