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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione

C31H47FN2O6 — CID 118271565

IUPAC1-[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-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)CC/C=C(\C)CCC=C(C)C)c1=O
InChIInChI=1S/C31H47FN2O6/c1-7-16-31(17-8-2)39-26-25(20-35)38-29(27(26)40-31)34-19-24(32)28(36)33(30(34)37)18-15-23(6)14-10-13-22(5)12-9-11-21(3)4/h11,13,15,19,25-27,29,35H,7-10,12,14,16-18,20H2,1-6H3/b22-13+,23-15+/t25-,26-,27-,29-/m1/s1
InChIKeySUYWWCDAJVEMFG-UIYXKJMASA-N
MW562.72 g/mol
LogP5.54
Rot. Bonds14

About 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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione

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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione (PubChem CID 118271565) has the molecular formula C31H47FN2O6 and a molecular weight of 562.72 g/mol. Its IUPAC name is 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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione
PubChem CID118271565
Molecular FormulaC31H47FN2O6
Molecular Weight562.72 g/mol
Exact Mass562.34
IUPAC Name1-[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-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)CC/C=C(\C)CCC=C(C)C)c1=O
InChIInChI=1S/C31H47FN2O6/c1-7-16-31(17-8-2)39-26-25(20-35)38-29(27(26)40-31)34-19-24(32)28(36)33(30(34)37)18-15-23(6)14-10-13-22(5)12-9-11-21(3)4/h11,13,15,19,25-27,29,35H,7-10,12,14,16-18,20H2,1-6H3/b22-13+,23-15+/t25-,26-,27-,29-/m1/s1
InChIKeySUYWWCDAJVEMFG-UIYXKJMASA-N
XLogP5.54
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.54
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)-2,2-dipropyl-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-[(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-[(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)-2,2-dipropyl-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 118271565) is 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-[(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)-2,2-dipropyl-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-[(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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-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)CC/C=C(\C)CCC=C(C)C)c1=O.
What is the InChIKey of 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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
The InChIKey is SUYWWCDAJVEMFG-UIYXKJMASA-N. The full InChI is InChI=1S/C31H47FN2O6/c1-7-16-31(17-8-2)39-26-25(20-35)38-29(27(26)40-31)34-19-24(32)28(36)33(30(34)37)18-15-23(6)14-10-13-22(5)12-9-11-21(3)4/h11,13,15,19,25-27,29,35H,7-10,12,14,16-18,20H2,1-6H3/b22-13+,23-15+/t25-,26-,27-,29-/m1/s1.
What are the key properties of 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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione?
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-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidine-2,4-dione has a molecular weight of 562.72 g/mol, XLogP of 5.54, 14 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)-2,2-dipropyl-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 118271565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).