(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one

C20H29NO4 — CID 118203496

IUPAC(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one
SMILESCCN(C)CC[C@]12c3c(C)ccc(OC)c3O[C@H]1C(=O)CC[C@]2(C)O
InChIInChI=1S/C20H29NO4/c1-6-21(4)12-11-20-16-13(2)7-8-15(24-5)17(16)25-18(20)14(22)9-10-19(20,3)23/h7-8,18,23H,6,9-12H2,1-5H3/t18-,19-,20-/m0/s1
InChIKeyVKDMIFYOFNVCDL-UFYCRDLUSA-N
MW347.46 g/mol
LogP2.46
Rot. Bonds5

About (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one

(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one (PubChem CID 118203496) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one.

Molecular Properties

Compound Name(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one
PubChem CID118203496
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one
SMILESCCN(C)CC[C@]12c3c(C)ccc(OC)c3O[C@H]1C(=O)CC[C@]2(C)O
InChIInChI=1S/C20H29NO4/c1-6-21(4)12-11-20-16-13(2)7-8-15(24-5)17(16)25-18(20)14(22)9-10-19(20,3)23/h7-8,18,23H,6,9-12H2,1-5H3/t18-,19-,20-/m0/s1
InChIKeyVKDMIFYOFNVCDL-UFYCRDLUSA-N
XLogP2.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
CID 155083905
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 126682460
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
[(7R,8S,12R,13S)-7-[ethyl(methyl)amino]-8-hydroxy-13-methyl-11-oxo-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] trifluoromethanesulfonate
CID 131966849
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one
CID 129234813
(4R,4aS,7aR,12bS)-4a,13-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 139025660

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one?
The IUPAC name of (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one (CID 118203496) is (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one.
What is the SMILES notation for (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one?
The canonical SMILES for (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one is CCN(C)CC[C@]12c3c(C)ccc(OC)c3O[C@H]1C(=O)CC[C@]2(C)O.
What is the InChIKey of (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one?
The InChIKey is VKDMIFYOFNVCDL-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-21(4)12-11-20-16-13(2)7-8-15(24-5)17(16)25-18(20)14(22)9-10-19(20,3)23/h7-8,18,23H,6,9-12H2,1-5H3/t18-,19-,20-/m0/s1.
What are the key properties of (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one?
(1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one has a molecular weight of 347.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,9bS)-9b-[2-[ethyl(methyl)amino]ethyl]-1-hydroxy-6-methoxy-1,9-dimethyl-3,4a-dihydro-2H-dibenzofuran-4-one is sourced from PubChem (CID 118203496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).