(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C17H19NO4 — CID 54028143

IUPAC(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5c(O)cc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO4/c1-18-5-4-17-9-2-3-11(19)16(17)22-15-13(21)7-12(20)8(14(15)17)6-10(9)18/h7,9-10,16,20-21H,2-6H2,1H3/t9-,10+,16-,17-/m0/s1
InChIKeyLDRFJIUIDPQXPM-HPQBHAKGSA-N
MW301.34 g/mol
LogP1.34
Rot. Bonds

About (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 54028143) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID54028143
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5c(O)cc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO4/c1-18-5-4-17-9-2-3-11(19)16(17)22-15-13(21)7-12(20)8(14(15)17)6-10(9)18/h7,9-10,16,20-21H,2-6H2,1H3/t9-,10+,16-,17-/m0/s1
InChIKeyLDRFJIUIDPQXPM-HPQBHAKGSA-N
XLogP1.34
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Launch Full Analysis

Related Compounds

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,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
3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054756
(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
(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
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)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10456067
(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,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 73334899
(4R,4aR,7aR,12bS)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 90668598
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 54028143) is (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN1CC[C@]23c4c5c(O)cc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is LDRFJIUIDPQXPM-HPQBHAKGSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18-5-4-17-9-2-3-11(19)16(17)22-15-13(21)7-12(20)8(14(15)17)6-10(9)18/h7,9-10,16,20-21H,2-6H2,1H3/t9-,10+,16-,17-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 301.34 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 54028143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).