(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

C17H20N2O3 — CID 177411182

IUPAC(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
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2/C(=N/O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C17H20N2O3/c1-19-7-6-17-10-3-4-11(18-21)16(17)22-15-13(20)5-2-9(14(15)17)8-12(10)19/h2,5,10,12,16,20-21H,3-4,6-8H2,1H3/b18-11+/t10-,12+,16?,17-/m0/s1
InChIKeyGJSYKLMTECVHDV-YGQXKZGNSA-N
MW300.36 g/mol
LogP1.89
Rot. Bonds

About (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

(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 (PubChem CID 177411182) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177411182
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(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
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2/C(=N/O)CC[C@H]3[C@H]1C5
InChIInChI=1S/C17H20N2O3/c1-19-7-6-17-10-3-4-11(18-21)16(17)22-15-13(20)5-2-9(14(15)17)8-12(10)19/h2,5,10,12,16,20-21H,3-4,6-8H2,1H3/b18-11+/t10-,12+,16?,17-/m0/s1
InChIKeyGJSYKLMTECVHDV-YGQXKZGNSA-N
XLogP1.89
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(E)-[(4R,4aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]urea
CID 177386246
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
(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
(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
3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054756
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@]23c4c5ccc(O)c4OC2/C(=N/O)CC[C@H]3[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is GJSYKLMTECVHDV-YGQXKZGNSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-7-6-17-10-3-4-11(18-21)16(17)22-15-13(20)5-2-9(14(15)17)8-12(10)19/h2,5,10,12,16,20-21H,3-4,6-8H2,1H3/b18-11+/t10-,12+,16?,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.36 g/mol, XLogP of 1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177411182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).