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

C17H19NO3 — CID 174477423

IUPAC(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1cc(O)c2c3c1C[C@H]1NCC[C@@]34[C@@H](O2)C(=O)CC[C@@H]14
InChIInChI=1S/C17H19NO3/c1-8-6-13(20)15-14-9(8)7-11-10-2-3-12(19)16(21-15)17(10,14)4-5-18-11/h6,10-11,16,18,20H,2-5,7H2,1H3/t10-,11+,16-,17-/m0/s1
InChIKeyUWMDKTDJWWQVHN-YNHQPCIGSA-N
MW285.34 g/mol
LogP1.60
Rot. Bonds

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

(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 174477423) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID174477423
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1cc(O)c2c3c1C[C@H]1NCC[C@@]34[C@@H](O2)C(=O)CC[C@@H]14
InChIInChI=1S/C17H19NO3/c1-8-6-13(20)15-14-9(8)7-11-10-2-3-12(19)16(21-15)17(10,14)4-5-18-11/h6,10-11,16,18,20H,2-5,7H2,1H3/t10-,11+,16-,17-/m0/s1
InChIKeyUWMDKTDJWWQVHN-YNHQPCIGSA-N
XLogP1.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 174477423) is (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is Cc1cc(O)c2c3c1C[C@H]1NCC[C@@]34[C@@H](O2)C(=O)CC[C@@H]14.
What is the InChIKey of (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is UWMDKTDJWWQVHN-YNHQPCIGSA-N. The full InChI is InChI=1S/C17H19NO3/c1-8-6-13(20)15-14-9(8)7-11-10-2-3-12(19)16(21-15)17(10,14)4-5-18-11/h6,10-11,16,18,20H,2-5,7H2,1H3/t10-,11+,16-,17-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 285.34 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 174477423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).