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

C29H29N3O8 — CID 118642494

IUPAC(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(OCCO)cc(OC)c4[C@]2(O)[C@H](O)[C@H](c2nnc(N)o2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H29N3O8/c1-36-18-10-8-17(9-11-18)29-23(16-6-4-3-5-7-16)22(26-31-32-27(30)39-26)25(34)28(29,35)24-20(37-2)14-19(38-13-12-33)15-21(24)40-29/h3-11,14-15,22-23,25,33-35H,12-13H2,1-2H3,(H2,30,32)/t22-,23-,25-,28+,29+/m1/s1
InChIKeyXQOPLQHHJCCFNE-VBIJGHLJSA-N
MW547.56 g/mol
LogP2.46
Rot. Bonds8

About (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 118642494) has the molecular formula C29H29N3O8 and a molecular weight of 547.56 g/mol. Its IUPAC name is (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID118642494
Molecular FormulaC29H29N3O8
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Name(1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCOc1ccc([C@@]23Oc4cc(OCCO)cc(OC)c4[C@]2(O)[C@H](O)[C@H](c2nnc(N)o2)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C29H29N3O8/c1-36-18-10-8-17(9-11-18)29-23(16-6-4-3-5-7-16)22(26-31-32-27(30)39-26)25(34)28(29,35)24-20(37-2)14-19(38-13-12-33)15-21(24)40-29/h3-11,14-15,22-23,25,33-35H,12-13H2,1-2H3,(H2,30,32)/t22-,23-,25-,28+,29+/m1/s1
InChIKeyXQOPLQHHJCCFNE-VBIJGHLJSA-N
XLogP2.46
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 118642494) is (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is COc1ccc([C@@]23Oc4cc(OCCO)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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is XQOPLQHHJCCFNE-VBIJGHLJSA-N. The full InChI is InChI=1S/C29H29N3O8/c1-36-18-10-8-17(9-11-18)29-23(16-6-4-3-5-7-16)22(26-31-32-27(30)39-26)25(34)28(29,35)24-20(37-2)14-19(38-13-12-33)15-21(24)40-29/h3-11,14-15,22-23,25,33-35H,12-13H2,1-2H3,(H2,30,32)/t22-,23-,25-,28+,29+/m1/s1.
What are the key properties of (1R,2R,3S,3aR,8bS)-2-(5-amino-1,3,4-oxadiazol-2-yl)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 547.56 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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)-6-(2-hydroxyethoxy)-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 118642494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).