[(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

C23H24N2O8 — CID 134833669

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(C=CC[C@@H]2OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H24N2O8/c1-14(26)31-17-9-6-11-23(17)20(30-13-16-7-4-3-5-8-16)19(32-15(2)27)21(33-23)25-12-10-18(28)24-22(25)29/h3-8,10-12,17,19-21H,9,13H2,1-2H3,(H,24,28,29)/t17-,19+,20+,21+,23+/m0/s1
InChIKeyLEMKJPSPHPFBGY-DPCCUFRHSA-N
MW456.45 g/mol
LogP1.21
Rot. Bonds6

About [(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

[(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 (PubChem CID 134833669) has the molecular formula C23H24N2O8 and a molecular weight of 456.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134833669
Molecular FormulaC23H24N2O8
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(C=CC[C@@H]2OC(C)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H24N2O8/c1-14(26)31-17-9-6-11-23(17)20(30-13-16-7-4-3-5-8-16)19(32-15(2)27)21(33-23)25-12-10-18(28)24-22(25)29/h3-8,10-12,17,19-21H,9,13H2,1-2H3,(H,24,28,29)/t17-,19+,20+,21+,23+/m0/s1
InChIKeyLEMKJPSPHPFBGY-DPCCUFRHSA-N
XLogP1.21
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
CID 176641454
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
[(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,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
[(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
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@]2(C=CC[C@@H]2OC(C)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is LEMKJPSPHPFBGY-DPCCUFRHSA-N. The full InChI is InChI=1S/C23H24N2O8/c1-14(26)31-17-9-6-11-23(17)20(30-13-16-7-4-3-5-8-16)19(32-15(2)27)21(33-23)25-12-10-18(28)24-22(25)29/h3-8,10-12,17,19-21H,9,13H2,1-2H3,(H,24,28,29)/t17-,19+,20+,21+,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 456.45 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134833669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).