(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C30H29FN2O5 — CID 130378318

About (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 130378318) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-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-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 130378318
• Molecular Formula: C30H29FN2O5
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.21
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CC(C)(O)/C=C/c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
• InChI: InChI=1S/C30H29FN2O5/c1-30(2,35)12-11-17-3-5-18(6-4-17)19-7-9-20(10-8-19)27-21(31)13-22-23(33-27)14-26(32-22)38-25-16-37-28-24(34)15-36-29(25)28/h3-14,24-25,28-29,32,34-35H,15-16H2,1-2H3/b12-11+/t24-,25-,28-,29-/m1/s1
• InChIKey: OXKRABSWKAGUOT-HSKCVEMPSA-N
• XLogP: 4.73
• TPSA: 96.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-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-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 130378318) is (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-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-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-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-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC(C)(O)/C=C/c1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is OXKRABSWKAGUOT-HSKCVEMPSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-30(2,35)12-11-17-3-5-18(6-4-17)19-7-9-20(10-8-19)27-21(31)13-22-23(33-27)14-26(32-22)38-25-16-37-28-24(34)15-36-29(25)28/h3-14,24-25,28-29,32,34-35H,15-16H2,1-2H3/b12-11+/t24-,25-,28-,29-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 516.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 130378318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).