oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate

C32H37ClN2O7 — CID 159424448

IUPACoxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)OC1CCOCC1
InChIInChI=1S/C32H37ClN2O7/c33-23-14-24-25(15-28(34-24)42-27-17-40-31-26(36)16-39-32(27)31)35-30(23)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-29(37)41-22-9-11-38-12-10-22/h5-8,14,18-19,22,26-27,31-32,36H,1-4,9-13,15-17H2/t18?,19?,26-,27-,31-,32-/m1/s1
InChIKeyLQEDTGWKLKCUTK-HFXSGARBSA-N
MW597.11 g/mol
LogP4.92
Rot. Bonds6

About oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate

oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate (PubChem CID 159424448) has the molecular formula C32H37ClN2O7 and a molecular weight of 597.11 g/mol. Its IUPAC name is oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameoxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate
PubChem CID159424448
Molecular FormulaC32H37ClN2O7
Molecular Weight597.11 g/mol
Exact Mass596.23
IUPAC Nameoxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)OC1CCOCC1
InChIInChI=1S/C32H37ClN2O7/c33-23-14-24-25(15-28(34-24)42-27-17-40-31-26(36)16-39-32(27)31)35-30(23)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-29(37)41-22-9-11-38-12-10-22/h5-8,14,18-19,22,26-27,31-32,36H,1-4,9-13,15-17H2/t18?,19?,26-,27-,31-,32-/m1/s1
InChIKeyLQEDTGWKLKCUTK-HFXSGARBSA-N
XLogP4.92
TPSA108.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.11
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate?
The IUPAC name of oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate (CID 159424448) is oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate?
The canonical SMILES for oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate is O=C(CC1CCC(c2ccc(-c3nc4c(cc3Cl)N=C(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)C4)cc2)CC1)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate?
The InChIKey is LQEDTGWKLKCUTK-HFXSGARBSA-N. The full InChI is InChI=1S/C32H37ClN2O7/c33-23-14-24-25(15-28(34-24)42-27-17-40-31-26(36)16-39-32(27)31)35-30(23)21-7-5-20(6-8-21)19-3-1-18(2-4-19)13-29(37)41-22-9-11-38-12-10-22/h5-8,14,18-19,22,26-27,31-32,36H,1-4,9-13,15-17H2/t18?,19?,26-,27-,31-,32-/m1/s1.
What are the key properties of oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate?
oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate has a molecular weight of 597.11 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-3H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 159424448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).