(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

C26H25NO5 — CID 158258083

IUPAC(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(c1)O[C@]1(c3ccc(O)cc3)[C@@H](c3ccccc3)[C@H](C(N)=O)[C@H](O)[C@]21O
InChIInChI=1S/C26H25NO5/c1-14-12-15(2)21-19(13-14)32-26(17-8-10-18(28)11-9-17)22(16-6-4-3-5-7-16)20(24(27)30)23(29)25(21,26)31/h3-13,20,22-23,28-29,31H,1-2H3,(H2,27,30)/t20-,22-,23-,25+,26+/m0/s1
InChIKeyJIKOXPUNWCSYEU-KJWOLZFWSA-N
MW431.49 g/mol
LogP2.74
Rot. Bonds3

About (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (PubChem CID 158258083) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID158258083
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(c1)O[C@]1(c3ccc(O)cc3)[C@@H](c3ccccc3)[C@H](C(N)=O)[C@H](O)[C@]21O
InChIInChI=1S/C26H25NO5/c1-14-12-15(2)21-19(13-14)32-26(17-8-10-18(28)11-9-17)22(16-6-4-3-5-7-16)20(24(27)30)23(29)25(21,26)31/h3-13,20,22-23,28-29,31H,1-2H3,(H2,27,30)/t20-,22-,23-,25+,26+/m0/s1
InChIKeyJIKOXPUNWCSYEU-KJWOLZFWSA-N
XLogP2.74
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide with MolForge

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Related Compounds

Rocaglamide
CID 331783
Didesmethylrocaglamide
CID 397614
(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 50994691
CID 56946209
CID 56946209
Desmethylrocaglamide
CID 9826915
eIF4A3-IN-18
CID 71453480
Antiproliferative agent-64
CID 71455198
eIF4A3-IN-17
CID 71456983
(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-1,8b-dihydroxy-6-methoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 46219397
(1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 70880933
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6-methoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129150543
(1R,2R,3S,3aR,8bS)-6-cyano-3a-(4-cyanophenyl)-1,8b-dihydroxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 155247658

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The IUPAC name of (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide (CID 158258083) is (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The canonical SMILES for (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is Cc1cc(C)c2c(c1)O[C@]1(c3ccc(O)cc3)[C@@H](c3ccccc3)[C@H](C(N)=O)[C@H](O)[C@]21O.
What is the InChIKey of (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
The InChIKey is JIKOXPUNWCSYEU-KJWOLZFWSA-N. The full InChI is InChI=1S/C26H25NO5/c1-14-12-15(2)21-19(13-14)32-26(17-8-10-18(28)11-9-17)22(16-6-4-3-5-7-16)20(24(27)30)23(29)25(21,26)31/h3-13,20,22-23,28-29,31H,1-2H3,(H2,27,30)/t20-,22-,23-,25+,26+/m0/s1.
What are the key properties of (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide?
(1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,3aS,8bR)-1,8b-dihydroxy-3a-(4-hydroxyphenyl)-6,8-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide is sourced from PubChem (CID 158258083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).