(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

C25H27NO3 — CID 10762926

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1C(=O)[C@@](C)(c4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C25H27NO3/c1-24(16-7-5-4-6-8-16)14-17-18-13-15-9-10-19(28-3)21-20(15)25(17,11-12-26(18)2)23(29-21)22(24)27/h4-10,17-18,23H,11-14H2,1-3H3/t17-,18+,23-,24+,25-/m0/s1
InChIKeyKWYJNBTULYYASX-PKWKGPSUSA-N
MW389.50 g/mol
LogP3.50
Rot. Bonds2

About (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

(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 (PubChem CID 10762926) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10762926
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1C(=O)[C@@](C)(c4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C25H27NO3/c1-24(16-7-5-4-6-8-16)14-17-18-13-15-9-10-19(28-3)21-20(15)25(17,11-12-26(18)2)23(29-21)22(24)27/h4-10,17-18,23H,11-14H2,1-3H3/t17-,18+,23-,24+,25-/m0/s1
InChIKeyKWYJNBTULYYASX-PKWKGPSUSA-N
XLogP3.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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,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-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4R,4aR,12bS)-5-ethyl-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57228519
(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
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1C(=O)[C@@](C)(c4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is KWYJNBTULYYASX-PKWKGPSUSA-N. The full InChI is InChI=1S/C25H27NO3/c1-24(16-7-5-4-6-8-16)14-17-18-13-15-9-10-19(28-3)21-20(15)25(17,11-12-26(18)2)23(29-21)22(24)27/h4-10,17-18,23H,11-14H2,1-3H3/t17-,18+,23-,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.50 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10762926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).