(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C24H25NO4 — CID 159919775

IUPAC(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1cc(-c2ccccc2)c2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C24H25NO4/c1-25-11-10-23-20-16-13-19(25)24(23,27)9-8-17(26)22(23)29-21(20)18(28-2)12-15(16)14-6-4-3-5-7-14/h3-7,12,19,22,27H,8-11,13H2,1-2H3/t19-,22+,23+,24-/m1/s1
InChIKeyNYGBIJJFHDCUBV-QLBRKBSLSA-N
MW391.47 g/mol
LogP2.72
Rot. Bonds2

About (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 159919775) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID159919775
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1cc(-c2ccccc2)c2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C24H25NO4/c1-25-11-10-23-20-16-13-19(25)24(23,27)9-8-17(26)22(23)29-21(20)18(28-2)12-15(16)14-6-4-3-5-7-14/h3-7,12,19,22,27H,8-11,13H2,1-2H3/t19-,22+,23+,24-/m1/s1
InChIKeyNYGBIJJFHDCUBV-QLBRKBSLSA-N
XLogP2.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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

(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 169441306
(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
(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
(4R,4aS,7aR,12bS)-4a,5-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 160804418
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(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 67005067
(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;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-10,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11465620
(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;3-aminopropanoic acid
CID 161198004
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(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;hexanoic acid
CID 174859174

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 159919775) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1cc(-c2ccccc2)c2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is NYGBIJJFHDCUBV-QLBRKBSLSA-N. The full InChI is InChI=1S/C24H25NO4/c1-25-11-10-23-20-16-13-19(25)24(23,27)9-8-17(26)22(23)29-21(20)18(28-2)12-15(16)14-6-4-3-5-7-14/h3-7,12,19,22,27H,8-11,13H2,1-2H3/t19-,22+,23+,24-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 391.47 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 159919775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).