(3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C29H30FNO5S — CID 145357667

About (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 145357667) has the molecular formula C29H30FNO5S and a molecular weight of 523.63 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 145357667
• Molecular Formula: C29H30FNO5S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.18
• IUPAC Name: (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CC/C(=C\c1nc(-c2ccc(-c3ccc(S(C)=O)cc3)cc2)c(F)cc1C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
• InChI: InChI=1S/C29H30FNO5S/c1-4-21(36-26-16-35-28-25(32)15-34-29(26)28)14-24-17(2)13-23(30)27(31-24)20-7-5-18(6-8-20)19-9-11-22(12-10-19)37(3)33/h5-14,25-26,28-29,32H,4,15-16H2,1-3H3/b21-14+/t25-,26-,28-,29-,37?/m1/s1
• InChIKey: NWGOEBANXHPHJD-BERVULAXSA-N
• XLogP: 4.90
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 145357667) is (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC/C(=C\c1nc(-c2ccc(-c3ccc(S(C)=O)cc3)cc2)c(F)cc1C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is NWGOEBANXHPHJD-BERVULAXSA-N. The full InChI is InChI=1S/C29H30FNO5S/c1-4-21(36-26-16-35-28-25(32)15-34-29(26)28)14-24-17(2)13-23(30)27(31-24)20-7-5-18(6-8-20)19-9-11-22(12-10-19)37(3)33/h5-14,25-26,28-29,32H,4,15-16H2,1-3H3/b21-14+/t25-,26-,28-,29-,37?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 523.63 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[(E)-1-[5-fluoro-3-methyl-6-[4-(4-methylsulfinylphenyl)phenyl]-2-pyridinyl]but-1-en-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 145357667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).