[3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate

C23H28N2O6 — CID 123759552

IUPAC[3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)OC(N2C=CCNC2=O)C2(C)OC3(CCCC3)OC12
InChIInChI=1S/C23H28N2O6/c1-21(15-28-17(26)16-9-4-3-5-10-16)18-22(2,31-23(29-18)11-6-7-12-23)19(30-21)25-14-8-13-24-20(25)27/h3-5,8-10,14,18-19H,6-7,11-13,15H2,1-2H3,(H,24,27)
InChIKeyHMLMEEYDRRUBJY-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.94
Rot. Bonds4

About [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate

[3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate (PubChem CID 123759552) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate.

Molecular Properties

Compound Name[3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate
PubChem CID123759552
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate
SMILESCC1(COC(=O)c2ccccc2)OC(N2C=CCNC2=O)C2(C)OC3(CCCC3)OC12
InChIInChI=1S/C23H28N2O6/c1-21(15-28-17(26)16-9-4-3-5-10-16)18-22(2,31-23(29-18)11-6-7-12-23)19(30-21)25-14-8-13-24-20(25)27/h3-5,8-10,14,18-19H,6-7,11-13,15H2,1-2H3,(H,24,27)
InChIKeyHMLMEEYDRRUBJY-UHFFFAOYSA-N
XLogP2.94
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129150140
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 129152237
[(2S,3S,4R,5R)-3-benzoyloxy-2,4-difluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 118012822
2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 40543654
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395

Frequently Asked Questions

What is the IUPAC name of [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate?
The IUPAC name of [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate (CID 123759552) is [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate.
What is the SMILES notation for [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate?
The canonical SMILES for [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate is CC1(COC(=O)c2ccccc2)OC(N2C=CCNC2=O)C2(C)OC3(CCCC3)OC12.
What is the InChIKey of [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate?
The InChIKey is HMLMEEYDRRUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-21(15-28-17(26)16-9-4-3-5-10-16)18-22(2,31-23(29-18)11-6-7-12-23)19(30-21)25-14-8-13-24-20(25)27/h3-5,8-10,14,18-19H,6-7,11-13,15H2,1-2H3,(H,24,27).
What are the key properties of [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate?
[3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate has a molecular weight of 428.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3a,6-dimethyl-4-(2-oxo-1,6-dihydropyrimidin-3-yl)spiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methyl benzoate is sourced from PubChem (CID 123759552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).