[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate

C17H22N2O7 — CID 10618885

IUPAC[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@]1(OC(C)=O)CC(n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C17H22N2O7/c1-5-6-17(26-12(4)21)7-14(25-13(17)9-24-11(3)20)19-8-10(2)15(22)18-16(19)23/h5,8,13-14H,1,6-7,9H2,2-4H3,(H,18,22,23)/t13-,14?,17+/m1/s1
InChIKeyDRPHFRPGTDIYED-HFIQTRLSSA-N
MW366.37 g/mol
LogP0.57
Rot. Bonds6

About [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate

[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate (PubChem CID 10618885) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate
PubChem CID10618885
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate
SMILESC=CC[C@]1(OC(C)=O)CC(n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C17H22N2O7/c1-5-6-17(26-12(4)21)7-14(25-13(17)9-24-11(3)20)19-8-10(2)15(22)18-16(19)23/h5,8,13-14H,1,6-7,9H2,2-4H3,(H,18,22,23)/t13-,14?,17+/m1/s1
InChIKeyDRPHFRPGTDIYED-HFIQTRLSSA-N
XLogP0.57
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 175935384
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3S,6S)-3-acetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11953552

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate (CID 10618885) is [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate is C=CC[C@]1(OC(C)=O)CC(n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate?
The InChIKey is DRPHFRPGTDIYED-HFIQTRLSSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-5-6-17(26-12(4)21)7-14(25-13(17)9-24-11(3)20)19-8-10(2)15(22)18-16(19)23/h5,8,13-14H,1,6-7,9H2,2-4H3,(H,18,22,23)/t13-,14?,17+/m1/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate?
[(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate has a molecular weight of 366.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 10618885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).