(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C33H36N4O8 — CID 118642484

IUPAC(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(OCCN5CCOCC5)cc(OC)c4[C@]2(O)[C@H](O)[C@H](c2nnc(N)o2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C33H36N4O8/c1-40-22-10-8-21(9-11-22)33-27(20-6-4-3-5-7-20)26(30-35-36-31(34)44-30)29(38)32(33,39)28-24(41-2)18-23(19-25(28)45-33)43-17-14-37-12-15-42-16-13-37/h3-11,18-19,26-27,29,38-39H,12-17H2,1-2H3,(H2,34,36)/t26-,27-,29-,32+,33+/m1/s1
InChIKeyIVBHUTFMEUQUPY-WEBWOTNPSA-N
MW616.67 g/mol
LogP2.80
Rot. Bonds9

About (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 118642484) has the molecular formula C33H36N4O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID118642484
Molecular FormulaC33H36N4O8
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Name(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(OCCN5CCOCC5)cc(OC)c4[C@]2(O)[C@H](O)[C@H](c2nnc(N)o2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C33H36N4O8/c1-40-22-10-8-21(9-11-22)33-27(20-6-4-3-5-7-20)26(30-35-36-31(34)44-30)29(38)32(33,39)28-24(41-2)18-23(19-25(28)45-33)43-17-14-37-12-15-42-16-13-37/h3-11,18-19,26-27,29,38-39H,12-17H2,1-2H3,(H2,34,36)/t26-,27-,29-,32+,33+/m1/s1
InChIKeyIVBHUTFMEUQUPY-WEBWOTNPSA-N
XLogP2.80
TPSA154.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 118642484) is (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COc1ccc([C@@]23Oc4cc(OCCN5CCOCC5)cc(OC)c4[C@]2(O)[C@H](O)[C@H](c2nnc(N)o2)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is IVBHUTFMEUQUPY-WEBWOTNPSA-N. The full InChI is InChI=1S/C33H36N4O8/c1-40-22-10-8-21(9-11-22)33-27(20-6-4-3-5-7-20)26(30-35-36-31(34)44-30)29(38)32(33,39)28-24(41-2)18-23(19-25(28)45-33)43-17-14-37-12-15-42-16-13-37/h3-11,18-19,26-27,29,38-39H,12-17H2,1-2H3,(H2,34,36)/t26-,27-,29-,32+,33+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 616.67 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-8-methoxy-3a-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 118642484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).