4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid

C26H28N2O6 — CID 118243537

IUPAC4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(-c3ccc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)cc4n3)cc2)CC1
InChIInChI=1S/C26H28N2O6/c29-21-12-32-25-22(13-33-24(21)25)34-23-11-20-19(28-23)10-9-18(27-20)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26(30)31/h1-2,5-6,9-11,15,17,21-22,24-25,28-29H,3-4,7-8,12-13H2,(H,30,31)/t15?,17?,21-,22-,24-,25-/m1/s1
InChIKeyVPDGLHBQTXZPDK-YCCOOALPSA-N
MW464.52 g/mol
LogP3.49
Rot. Bonds5

About 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid

4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 118243537) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID118243537
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(-c3ccc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)cc4n3)cc2)CC1
InChIInChI=1S/C26H28N2O6/c29-21-12-32-25-22(13-33-24(21)25)34-23-11-20-19(28-23)10-9-18(27-20)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26(30)31/h1-2,5-6,9-11,15,17,21-22,24-25,28-29H,3-4,7-8,12-13H2,(H,30,31)/t15?,17?,21-,22-,24-,25-/m1/s1
InChIKeyVPDGLHBQTXZPDK-YCCOOALPSA-N
XLogP3.49
TPSA113.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid (CID 118243537) is 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(-c3ccc4[nH]c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)cc4n3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is VPDGLHBQTXZPDK-YCCOOALPSA-N. The full InChI is InChI=1S/C26H28N2O6/c29-21-12-32-25-22(13-33-24(21)25)34-23-11-20-19(28-23)10-9-18(27-20)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26(30)31/h1-2,5-6,9-11,15,17,21-22,24-25,28-29H,3-4,7-8,12-13H2,(H,30,31)/t15?,17?,21-,22-,24-,25-/m1/s1.
What are the key properties of 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid?
4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118243537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).