(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

C31H31N3O8S — CID 125122472

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCOc1ccc(-c2noc([C@@H](CCSC)N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)n2)cc1
InChIInChI=1S/C31H31N3O8S/c1-14-25(37)23(16(3)35)27-24(26(14)38)31(4)21(41-27)13-20(36)22(28(31)39)15(2)32-19(11-12-43-6)30-33-29(34-42-30)17-7-9-18(40-5)10-8-17/h7-10,13,19,32,37-38H,11-12H2,1-6H3/b22-15+/t19-,31+/m1/s1
InChIKeyKIDRFIHRDBPFSW-QMZWCLNASA-N
MW605.67 g/mol
LogP4.71
Rot. Bonds9

About (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 125122472) has the molecular formula C31H31N3O8S and a molecular weight of 605.67 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID125122472
Molecular FormulaC31H31N3O8S
Molecular Weight605.67 g/mol
Exact Mass605.18
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCOc1ccc(-c2noc([C@@H](CCSC)N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)n2)cc1
InChIInChI=1S/C31H31N3O8S/c1-14-25(37)23(16(3)35)27-24(26(14)38)31(4)21(41-27)13-20(36)22(28(31)39)15(2)32-19(11-12-43-6)30-33-29(34-42-30)17-7-9-18(40-5)10-8-17/h7-10,13,19,32,37-38H,11-12H2,1-6H3/b22-15+/t19-,31+/m1/s1
InChIKeyKIDRFIHRDBPFSW-QMZWCLNASA-N
XLogP4.71
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione with MolForge

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Related Compounds

(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135551
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
CID 139029780
methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate
CID 51065027
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
6-acetyl-2-(1-aminoethylidene)-9-hydroxy-8,9b-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydibenzofuran-1,3-dione
CID 131883875
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 7449596
2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide
CID 162911976
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 92717337
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66262874
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
6-cyclobutyl-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methyl-2-oxopyran-3-carboxamide
CID 170506110

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione (CID 125122472) is (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is COc1ccc(-c2noc([C@@H](CCSC)N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)n2)cc1.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is KIDRFIHRDBPFSW-QMZWCLNASA-N. The full InChI is InChI=1S/C31H31N3O8S/c1-14-25(37)23(16(3)35)27-24(26(14)38)31(4)21(41-27)13-20(36)22(28(31)39)15(2)32-19(11-12-43-6)30-33-29(34-42-30)17-7-9-18(40-5)10-8-17/h7-10,13,19,32,37-38H,11-12H2,1-6H3/b22-15+/t19-,31+/m1/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 605.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 125122472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).