[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate

C12H14N2O5 — CID 14079555

IUPAC[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)OC1
InChIInChI=1S/C12H14N2O5/c1-7-5-14(12(17)13-11(7)16)10-4-3-9(6-18-10)19-8(2)15/h3-5,9-10H,6H2,1-2H3,(H,13,16,17)/t9-,10-/m0/s1
InChIKeyIVWOOWZVTDMTLM-UWVGGRQHSA-N
MW266.25 g/mol
LogP-0.14
Rot. Bonds2

About [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 14079555) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID14079555
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)OC1
InChIInChI=1S/C12H14N2O5/c1-7-5-14(12(17)13-11(7)16)10-4-3-9(6-18-10)19-8(2)15/h3-5,9-10H,6H2,1-2H3,(H,13,16,17)/t9-,10-/m0/s1
InChIKeyIVWOOWZVTDMTLM-UWVGGRQHSA-N
XLogP-0.14
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14058078
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(2R,3S,6S)-3-acetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11953552
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] acetate
CID 19047313
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate
CID 24796585

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 14079555) is [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)OC1.
What is the InChIKey of [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is IVWOOWZVTDMTLM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-5-14(12(17)13-11(7)16)10-4-3-9(6-18-10)19-8(2)15/h3-5,9-10H,6H2,1-2H3,(H,13,16,17)/t9-,10-/m0/s1.
What are the key properties of [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 266.25 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 14079555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).