[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate

C16H14N2O6 — CID 98508069

IUPAC[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@H]21)c1ccccc1
InChIInChI=1S/C16H14N2O6/c19-11-6-7-18(16(21)17-11)14-13-12(24-13)10(23-14)8-22-15(20)9-4-2-1-3-5-9/h1-7,10,12-14H,8H2,(H,17,19,21)/t10-,12-,13+,14+/m0/s1
InChIKeyWKMZPURUSZTWHP-SCUASFONSA-N
MW330.30 g/mol
LogP0.06
Rot. Bonds4

About [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate

[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (PubChem CID 98508069) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
PubChem CID98508069
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@H]21)c1ccccc1
InChIInChI=1S/C16H14N2O6/c19-11-6-7-18(16(21)17-11)14-13-12(24-13)10(23-14)8-22-15(20)9-4-2-1-3-5-9/h1-7,10,12-14H,8H2,(H,17,19,21)/t10-,12-,13+,14+/m0/s1
InChIKeyWKMZPURUSZTWHP-SCUASFONSA-N
XLogP0.06
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11560059

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The IUPAC name of [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate (CID 98508069) is [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate.
What is the SMILES notation for [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The canonical SMILES for [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@H]21)c1ccccc1.
What is the InChIKey of [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
The InChIKey is WKMZPURUSZTWHP-SCUASFONSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-11-6-7-18(16(21)17-11)14-13-12(24-13)10(23-14)8-22-15(20)9-4-2-1-3-5-9/h1-7,10,12-14H,8H2,(H,17,19,21)/t10-,12-,13+,14+/m0/s1.
What are the key properties of [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate?
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate has a molecular weight of 330.30 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate is sourced from PubChem (CID 98508069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).