[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate

C20H22N2O7 — CID 70169308

IUPAC[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C2OC[C@@H](O[C@H]1n1ccc(=O)[nH]c1=O)[C@H]2OCc1ccccc1
InChIInChI=1S/C20H22N2O7/c1-12(23)26-10-14-17-18(27-9-13-5-3-2-4-6-13)15(11-28-17)29-19(14)22-8-7-16(24)21-20(22)25/h2-8,14-15,17-19H,9-11H2,1H3,(H,21,24,25)/t14-,15-,17?,18-,19-/m1/s1
InChIKeyNYDCRWQHWIFXEF-AUVSIERWSA-N
MW402.40 g/mol
LogP0.60
Rot. Bonds6

About [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate

[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate (PubChem CID 70169308) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
PubChem CID70169308
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C2OC[C@@H](O[C@H]1n1ccc(=O)[nH]c1=O)[C@H]2OCc1ccccc1
InChIInChI=1S/C20H22N2O7/c1-12(23)26-10-14-17-18(27-9-13-5-3-2-4-6-13)15(11-28-17)29-19(14)22-8-7-16(24)21-20(22)25/h2-8,14-15,17-19H,9-11H2,1H3,(H,21,24,25)/t14-,15-,17?,18-,19-/m1/s1
InChIKeyNYDCRWQHWIFXEF-AUVSIERWSA-N
XLogP0.60
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate
CID 10324023
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
CID 135012486
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
[(2R,4S,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-sulfanyloxolan-2-yl]methyl acetate
CID 58978842
1-[(2R,5R)-5-(1,2-dihydroxyethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 178052101
1-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylselanyloxan-2-yl]pyrimidine-2,4-dione
CID 10897737
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
The IUPAC name of [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate (CID 70169308) is [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
The canonical SMILES for [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate is CC(=O)OC[C@@H]1C2OC[C@@H](O[C@H]1n1ccc(=O)[nH]c1=O)[C@H]2OCc1ccccc1.
What is the InChIKey of [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
The InChIKey is NYDCRWQHWIFXEF-AUVSIERWSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12(23)26-10-14-17-18(27-9-13-5-3-2-4-6-13)15(11-28-17)29-19(14)22-8-7-16(24)21-20(22)25/h2-8,14-15,17-19H,9-11H2,1H3,(H,21,24,25)/t14-,15-,17?,18-,19-/m1/s1.
What are the key properties of [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate?
[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate has a molecular weight of 402.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate is sourced from PubChem (CID 70169308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).