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

C27H39FN2O6 — CID 118431370

IUPAC1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-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]3OC(C)(C)O[C@@H]32)c1=O
InChIInChI=1S/C27H39FN2O6/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-29-24(32)20(28)15-30(26(29)33)25-23-22(21(16-31)34-25)35-27(5,6)36-23/h9,11,13,15,21-23,25,31H,7-8,10,12,14,16H2,1-6H3/b18-11+,19-13+/t21-,22-,23+,25-/m1/s1
InChIKeyNXSHOYRNMSVILT-OLDASKRSSA-N
MW506.62 g/mol
LogP3.98
Rot. Bonds10

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

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (PubChem CID 118431370) has the molecular formula C27H39FN2O6 and a molecular weight of 506.62 g/mol. Its IUPAC name is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
PubChem CID118431370
Molecular FormulaC27H39FN2O6
Molecular Weight506.62 g/mol
Exact Mass506.28
IUPAC Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-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]3OC(C)(C)O[C@@H]32)c1=O
InChIInChI=1S/C27H39FN2O6/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-29-24(32)20(28)15-30(26(29)33)25-23-22(21(16-31)34-25)35-27(5,6)36-23/h9,11,13,15,21-23,25,31H,7-8,10,12,14,16H2,1-6H3/b18-11+,19-13+/t21-,22-,23+,25-/m1/s1
InChIKeyNXSHOYRNMSVILT-OLDASKRSSA-N
XLogP3.98
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-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-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (CID 118431370) is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-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-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-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]3OC(C)(C)O[C@@H]32)c1=O.
What is the InChIKey of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The InChIKey is NXSHOYRNMSVILT-OLDASKRSSA-N. The full InChI is InChI=1S/C27H39FN2O6/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-29-24(32)20(28)15-30(26(29)33)25-23-22(21(16-31)34-25)35-27(5,6)36-23/h9,11,13,15,21-23,25,31H,7-8,10,12,14,16H2,1-6H3/b18-11+,19-13+/t21-,22-,23+,25-/m1/s1.
What are the key properties of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione has a molecular weight of 506.62 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118431370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).