[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C20H19N3O7 — CID 164882068

IUPAC[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(n1ccc(=O)[nH]c1=O)O[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O7/c1-19(2)29-15-13(10-27-17(25)12-6-4-3-5-7-12)28-20(11-21,16(15)30-19)23-9-8-14(24)22-18(23)26/h3-9,13,15-16H,10H2,1-2H3,(H,22,24,26)/t13-,15-,16-,20-/m1/s1
InChIKeyWTZBKCHSVICDLS-KHTYJDQRSA-N
MW413.39 g/mol
LogP0.49
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 164882068) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID164882068
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(n1ccc(=O)[nH]c1=O)O[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O7/c1-19(2)29-15-13(10-27-17(25)12-6-4-3-5-7-12)28-20(11-21,16(15)30-19)23-9-8-14(24)22-18(23)26/h3-9,13,15-16H,10H2,1-2H3,(H,22,24,26)/t13-,15-,16-,20-/m1/s1
InChIKeyWTZBKCHSVICDLS-KHTYJDQRSA-N
XLogP0.49
TPSA132.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
methyl 2-[(2R,3S,4R,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]benzoate
CID 141447178
[(2R,3S,4R,5R)-3-benzoyloxy-5-(benzoyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10348324
[(2R,3S,4S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl] 2-methylbenzoate
CID 175106454
[(3aR,4S,6S,6aS)-4-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129440816
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
CID 122472827
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128
[(2R,5R)-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 165408650

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 164882068) is [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@H]2[C@@H](O1)[C@](C#N)(n1ccc(=O)[nH]c1=O)O[C@@H]2COC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is WTZBKCHSVICDLS-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-19(2)29-15-13(10-27-17(25)12-6-4-3-5-7-12)28-20(11-21,16(15)30-19)23-9-8-14(24)22-18(23)26/h3-9,13,15-16H,10H2,1-2H3,(H,22,24,26)/t13-,15-,16-,20-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 413.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 164882068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).