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

C24H24N2O6 — CID 57310848

IUPAC1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@@]3(COCc4ccccc4)CO[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H24N2O6/c27-19-11-12-26(23(28)25-19)22-20-21(30-14-18-9-5-2-6-10-18)24(32-22,16-31-20)15-29-13-17-7-3-1-4-8-17/h1-12,20-22H,13-16H2,(H,25,27,28)/t20-,21+,22-,24+/m1/s1
InChIKeyUJNOAEGRZNERIK-GBAAUQCPSA-N
MW436.46 g/mol
LogP2.01
Rot. Bonds8

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

1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 57310848) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID57310848
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@@]3(COCc4ccccc4)CO[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H24N2O6/c27-19-11-12-26(23(28)25-19)22-20-21(30-14-18-9-5-2-6-10-18)24(32-22,16-31-20)15-29-13-17-7-3-1-4-8-17/h1-12,20-22H,13-16H2,(H,25,27,28)/t20-,21+,22-,24+/m1/s1
InChIKeyUJNOAEGRZNERIK-GBAAUQCPSA-N
XLogP2.01
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
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-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 45104832
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
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
[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
CID 72714145
1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
1-[(2R,3R,4S,5R)-5-(azidomethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 72714144

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 57310848) is 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@@]3(COCc4ccccc4)CO[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is UJNOAEGRZNERIK-GBAAUQCPSA-N. The full InChI is InChI=1S/C24H24N2O6/c27-19-11-12-26(23(28)25-19)22-20-21(30-14-18-9-5-2-6-10-18)24(32-22,16-31-20)15-29-13-17-7-3-1-4-8-17/h1-12,20-22H,13-16H2,(H,25,27,28)/t20-,21+,22-,24+/m1/s1.
What are the key properties of 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 436.46 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57310848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).