1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione

C36H55FN2O6 — CID 118431342

IUPAC1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c(=O)c(F)cn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCCCCCCCCC4)O[C@H]32)c1=O
InChIInChI=1S/C36H55FN2O6/c1-26(2)16-14-17-27(3)18-15-19-28(4)20-23-38-33(41)29(37)24-39(35(38)42)34-32-31(30(25-40)43-34)44-36(45-32)21-12-10-8-6-5-7-9-11-13-22-36/h16,18,20,24,30-32,34,40H,5-15,17,19,21-23,25H2,1-4H3/b27-18+,28-20+/t30-,31-,32-,34-/m1/s1
InChIKeyYQBGLBZTQODSJS-XASSVEQCSA-N
MW630.84 g/mol
LogP7.24
Rot. Bonds10

About 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (PubChem CID 118431342) has the molecular formula C36H55FN2O6 and a molecular weight of 630.84 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
PubChem CID118431342
Molecular FormulaC36H55FN2O6
Molecular Weight630.84 g/mol
Exact Mass630.40
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c(=O)c(F)cn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCCCCCCCCC4)O[C@H]32)c1=O
InChIInChI=1S/C36H55FN2O6/c1-26(2)16-14-17-27(3)18-15-19-28(4)20-23-38-33(41)29(37)24-39(35(38)42)34-32-31(30(25-40)43-34)44-36(45-32)21-12-10-8-6-5-7-9-11-13-22-36/h16,18,20,24,30-32,34,40H,5-15,17,19,21-23,25H2,1-4H3/b27-18+,28-20+/t30-,31-,32-,34-/m1/s1
InChIKeyYQBGLBZTQODSJS-XASSVEQCSA-N
XLogP7.24
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (CID 118431342) is 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c(=O)c(F)cn([C@@H]2O[C@H](CO)[C@H]3OC4(CCCCCCCCCCC4)O[C@H]32)c1=O.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The InChIKey is YQBGLBZTQODSJS-XASSVEQCSA-N. The full InChI is InChI=1S/C36H55FN2O6/c1-26(2)16-14-17-27(3)18-15-19-28(4)20-23-38-33(41)29(37)24-39(35(38)42)34-32-31(30(25-40)43-34)44-36(45-32)21-12-10-8-6-5-7-9-11-13-22-36/h16,18,20,24,30-32,34,40H,5-15,17,19,21-23,25H2,1-4H3/b27-18+,28-20+/t30-,31-,32-,34-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione has a molecular weight of 630.84 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118431342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).