[(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

C83H110N8O26 — CID 158138923

IUPAC[(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
SMILESCCC1(CC)OC(OC(C)=O)[C@@H](OC(C)=O)C1OCc1ccccc1.CCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)C1OCc1ccccc1.CCC1(CC)O[C@H](O)[C@@H](O)C1OCc1ccccc1.CC[C@]12CO[C@@H](C1C)[C@H](n1ccc(=O)[nH]c1=O)O2.CC[C@]12CO[C@@H](C1C)[C@H](n1ccc(=O)[nH]c1=O)O2.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C21H26N2O6.C19H26O6.C15H22O4.2C12H16N2O4.C4H4N2O2/c1-4-21(5-2)18(27-13-15-9-7-6-8-10-15)17(28-14(3)24)19(29-21)23-12-11-16(25)22-20(23)26;1-5-19(6-2)17(22-12-15-10-8-7-9-11-15)16(23-13(3)20)18(25-19)24-14(4)21;1-3-15(4-2)13(12(16)14(17)19-15)18-10-11-8-6-5-7-9-11;2*1-3-12-6-17-9(7(12)2)10(18-12)14-5-4-8(15)13-11(14)16;7-3-1-2-5-4(8)6-3/h6-12,17-19H,4-5,13H2,1-3H3,(H,22,25,26);7-11,16-18H,5-6,12H2,1-4H3;5-9,12-14,16-17H,3-4,10H2,1-2H3;2*4-5,7,9-10H,3,6H2,1-2H3,(H,13,15,16);1-2H,(H2,5,6,7,8)/t17-,18?,19+;16-,17?,18?;12-,13?,14-;2*7?,9-,10+,12-;/m00000./s1
InChIKeyFTRVOPJQRSTFPJ-BJQBCYMVSA-N
MW1635.82 g/mol
LogP6.52
Rot. Bonds23

About [(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

[(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 (PubChem CID 158138923) has the molecular formula C83H110N8O26 and a molecular weight of 1635.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158138923
Molecular FormulaC83H110N8O26
Molecular Weight1635.82 g/mol
Exact Mass1634.75
IUPAC Name[(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
SMILESCCC1(CC)OC(OC(C)=O)[C@@H](OC(C)=O)C1OCc1ccccc1.CCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)C1OCc1ccccc1.CCC1(CC)O[C@H](O)[C@@H](O)C1OCc1ccccc1.CC[C@]12CO[C@@H](C1C)[C@H](n1ccc(=O)[nH]c1=O)O2.CC[C@]12CO[C@@H](C1C)[C@H](n1ccc(=O)[nH]c1=O)O2.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C21H26N2O6.C19H26O6.C15H22O4.2C12H16N2O4.C4H4N2O2/c1-4-21(5-2)18(27-13-15-9-7-6-8-10-15)17(28-14(3)24)19(29-21)23-12-11-16(25)22-20(23)26;1-5-19(6-2)17(22-12-15-10-8-7-9-11-15)16(23-13(3)20)18(25-19)24-14(4)21;1-3-15(4-2)13(12(16)14(17)19-15)18-10-11-8-6-5-7-9-11;2*1-3-12-6-17-9(7(12)2)10(18-12)14-5-4-8(15)13-11(14)16;7-3-1-2-5-4(8)6-3/h6-12,17-19H,4-5,13H2,1-3H3,(H,22,25,26);7-11,16-18H,5-6,12H2,1-4H3;5-9,12-14,16-17H,3-4,10H2,1-2H3;2*4-5,7,9-10H,3,6H2,1-2H3,(H,13,15,16);1-2H,(H2,5,6,7,8)/t17-,18?,19+;16-,17?,18?;12-,13?,14-;2*7?,9-,10+,12-;/m00000./s1
InChIKeyFTRVOPJQRSTFPJ-BJQBCYMVSA-N
XLogP6.52
TPSA441.96 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.82
LogP ≤ 56.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC1(CC)OC(OC(C)=O)[C@@H](OC(C)=O)C1OCc1ccccc1.CCC1(CC)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)C1OCc1ccccc1.CCC1(CC)O[C@H](O)[C@@H](O)C1OCc1ccccc1.CC[C@]12CO[C@@H](C1C)[C@H](n1ccc(=O)[nH]c1=O)O2.CC[C@]12CO[C@@H](C1C)[C@H](n1ccc(=O)[nH]c1=O)O2.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of [(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?
The InChIKey is FTRVOPJQRSTFPJ-BJQBCYMVSA-N. The full InChI is InChI=1S/C21H26N2O6.C19H26O6.C15H22O4.2C12H16N2O4.C4H4N2O2/c1-4-21(5-2)18(27-13-15-9-7-6-8-10-15)17(28-14(3)24)19(29-21)23-12-11-16(25)22-20(23)26;1-5-19(6-2)17(22-12-15-10-8-7-9-11-15)16(23-13(3)20)18(25-19)24-14(4)21;1-3-15(4-2)13(12(16)14(17)19-15)18-10-11-8-6-5-7-9-11;2*1-3-12-6-17-9(7(12)2)10(18-12)14-5-4-8(15)13-11(14)16;7-3-1-2-5-4(8)6-3/h6-12,17-19H,4-5,13H2,1-3H3,(H,22,25,26);7-11,16-18H,5-6,12H2,1-4H3;5-9,12-14,16-17H,3-4,10H2,1-2H3;2*4-5,7,9-10H,3,6H2,1-2H3,(H,13,15,16);1-2H,(H2,5,6,7,8)/t17-,18?,19+;16-,17?,18?;12-,13?,14-;2*7?,9-,10+,12-;/m00000./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1635.82 g/mol, XLogP of 6.52, 23 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158138923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).