5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione

C21H31FN2O6 — CID 118447987

IUPAC5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C3OC4(CCCCCCCCCCC4)OC32)cc1F
InChIInChI=1S/C21H31FN2O6/c22-14-12-24(20(27)23-18(14)26)19-17-16(15(13-25)28-19)29-21(30-17)10-8-6-4-2-1-3-5-7-9-11-21/h12,15-17,19,25H,1-11,13H2,(H,23,26,27)/t15-,16?,17?,19-/m1/s1
InChIKeySTLZCJRQOUQACY-RMFNQSEZSA-N
MW426.49 g/mol
LogP2.35
Rot. Bonds2

About 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione

5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione (PubChem CID 118447987) has the molecular formula C21H31FN2O6 and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione
PubChem CID118447987
Molecular FormulaC21H31FN2O6
Molecular Weight426.49 g/mol
Exact Mass426.22
IUPAC Name5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C3OC4(CCCCCCCCCCC4)OC32)cc1F
InChIInChI=1S/C21H31FN2O6/c22-14-12-24(20(27)23-18(14)26)19-17-16(15(13-25)28-19)29-21(30-17)10-8-6-4-2-1-3-5-7-9-11-21/h12,15-17,19,25H,1-11,13H2,(H,23,26,27)/t15-,16?,17?,19-/m1/s1
InChIKeySTLZCJRQOUQACY-RMFNQSEZSA-N
XLogP2.35
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
3-[(2S,4S,6S)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoic acid
CID 118271748
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(3aR,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-iodopyrimidine-2,4-dione
CID 54348719
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione;ethyl 3-[(4R,6R)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate;5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyridine-2,4-dione
CID 158376629
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120
1-[4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 3111839

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione (CID 118447987) is 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C3OC4(CCCCCCCCCCC4)OC32)cc1F.
What is the InChIKey of 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione?
The InChIKey is STLZCJRQOUQACY-RMFNQSEZSA-N. The full InChI is InChI=1S/C21H31FN2O6/c22-14-12-24(20(27)23-18(14)26)19-17-16(15(13-25)28-19)29-21(30-17)10-8-6-4-2-1-3-5-7-9-11-21/h12,15-17,19,25H,1-11,13H2,(H,23,26,27)/t15-,16?,17?,19-/m1/s1.
What are the key properties of 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione has a molecular weight of 426.49 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 118447987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).