1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione

C26H39FN2O6 — CID 118431330

IUPAC1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione
SMILESCCCC1(CCC)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(C/C=C(/C)CCC=C(C)C)c1=O
InChIInChI=1S/C26H39FN2O6/c1-6-12-26(13-7-2)34-21-20(16-30)33-24(22(21)35-26)29-15-19(27)23(31)28(25(29)32)14-11-18(5)10-8-9-17(3)4/h9,11,15,20-22,24,30H,6-8,10,12-14,16H2,1-5H3/b18-11-/t20-,21-,22+,24-/m1/s1
InChIKeyWPAQAQWPRLEISU-FSXBVREESA-N
MW494.60 g/mol
LogP3.81
Rot. Bonds11

About 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 118431330) has the molecular formula C26H39FN2O6 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione
PubChem CID118431330
Molecular FormulaC26H39FN2O6
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione
SMILESCCCC1(CCC)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(C/C=C(/C)CCC=C(C)C)c1=O
InChIInChI=1S/C26H39FN2O6/c1-6-12-26(13-7-2)34-21-20(16-30)33-24(22(21)35-26)29-15-19(27)23(31)28(25(29)32)14-11-18(5)10-8-9-17(3)4/h9,11,15,20-22,24,30H,6-8,10,12-14,16H2,1-5H3/b18-11-/t20-,21-,22+,24-/m1/s1
InChIKeyWPAQAQWPRLEISU-FSXBVREESA-N
XLogP3.81
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.81
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-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

5-fluoro-1-[6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrimidine-2,4-dione
CID 123257883
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-3-(3,7,11,15-tetramethylhexadec-2-enyl)pyrimidine-2,4-dione
CID 154956753
ethyl 3-[(2R,3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]propanoate
CID 76685113
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
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
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,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 118334097
5-fluoro-3-(hexadecoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67846494
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
CID 10569140
9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
CID 123422169
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
CID 154334747
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione (CID 118431330) is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione is CCCC1(CCC)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)n(C/C=C(/C)CCC=C(C)C)c1=O.
What is the InChIKey of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is WPAQAQWPRLEISU-FSXBVREESA-N. The full InChI is InChI=1S/C26H39FN2O6/c1-6-12-26(13-7-2)34-21-20(16-30)33-24(22(21)35-26)29-15-19(27)23(31)28(25(29)32)14-11-18(5)10-8-9-17(3)4/h9,11,15,20-22,24,30H,6-8,10,12-14,16H2,1-5H3/b18-11-/t20-,21-,22+,24-/m1/s1.
What are the key properties of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione?
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 494.60 g/mol, XLogP of 3.81, 11 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-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 118431330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).