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

C24H25NO3 — CID 10714510

IUPAC(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@](C)(c2ccccc2)C[C@H]3[C@H]1C5
InChIInChI=1S/C24H25NO3/c1-23(15-6-4-3-5-7-15)13-16-17-12-14-8-9-18(26)20-19(14)24(16,10-11-25(17)2)22(28-20)21(23)27/h3-9,16-17,22,26H,10-13H2,1-2H3/t16-,17+,22-,23+,24-/m0/s1
InChIKeyXNKDSHYPMWTWER-LBDDYCNWSA-N
MW375.47 g/mol
LogP3.20
Rot. Bonds1

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

(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10714510) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID10714510
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@](C)(c2ccccc2)C[C@H]3[C@H]1C5
InChIInChI=1S/C24H25NO3/c1-23(15-6-4-3-5-7-15)13-16-17-12-14-8-9-18(26)20-19(14)24(16,10-11-25(17)2)22(28-20)21(23)27/h3-9,16-17,22,26H,10-13H2,1-2H3/t16-,17+,22-,23+,24-/m0/s1
InChIKeyXNKDSHYPMWTWER-LBDDYCNWSA-N
XLogP3.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,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,4aR,6R,7aR,12bS)-9-methoxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10762926
(4R,4aR,7aR,12bS)-9-hydroxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13020741
(4S,4aR,6R,7aR,12bS)-9-hydroxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15970301
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 10525926
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;propane-1,2-diol
CID 158618796
(4R,4aR,7E,12bS)-7-hydroxyimino-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 177411182
6-hexanoyl-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13065595
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10714510) is (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)[C@@](C)(c2ccccc2)C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is XNKDSHYPMWTWER-LBDDYCNWSA-N. The full InChI is InChI=1S/C24H25NO3/c1-23(15-6-4-3-5-7-15)13-16-17-12-14-8-9-18(26)20-19(14)24(16,10-11-25(17)2)22(28-20)21(23)27/h3-9,16-17,22,26H,10-13H2,1-2H3/t16-,17+,22-,23+,24-/m0/s1.
What are the key properties of (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 375.47 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10714510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).