(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C17H19NO3 — CID 58111564

IUPAC(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)NCC[C@@]314
InChIInChI=1S/C17H19NO3/c1-9-2-3-10-8-12-17(20)5-4-11(19)15-16(17,6-7-18-12)13(10)14(9)21-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m0/s1
InChIKeyWKTKNRTUBCGPKH-DXEWXGHRSA-N
MW285.34 g/mol
LogP1.01
Rot. Bonds

About (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 58111564) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID58111564
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)NCC[C@@]314
InChIInChI=1S/C17H19NO3/c1-9-2-3-10-8-12-17(20)5-4-11(19)15-16(17,6-7-18-12)13(10)14(9)21-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m0/s1
InChIKeyWKTKNRTUBCGPKH-DXEWXGHRSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
CID 159867504
CID 159867504
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158092708
(4R,4aS,7aR,12bR)-4a,9-dinitroso-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118951864
10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaene-2,12-diol
CID 57121238
N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
CID 161099223
(1S,4S,5S,13R,17R)-10-fluoro-17-hydroxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 149101214
(1S,5R,7E,13R,17S)-10,17-dihydroxy-7,18-dimethyl-12-oxa-4-azatetracyclo[9.6.1.01,13.05,17]octadeca-7,9,11(18)-trien-14-one
CID 173492682
(4R,4aS,7aR,12bS)-9-fluoro-4a-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46852831

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 58111564) is (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is Cc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(O)[C@H](C2)NCC[C@@]314.
What is the InChIKey of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is WKTKNRTUBCGPKH-DXEWXGHRSA-N. The full InChI is InChI=1S/C17H19NO3/c1-9-2-3-10-8-12-17(20)5-4-11(19)15-16(17,6-7-18-12)13(10)14(9)21-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m0/s1.
What are the key properties of (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 285.34 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 58111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).