(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
C₁₉H₂₁NO₄·327.400 g/mol·CID 5284596
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
327.400g/mol
Exact Mass
327.147058Da
Monoisotopic Mass
327.147058Da
XLogP
2.1
Polar Surface Area
70.0Ų
Complexity
594
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
5
Rotatable Bonds
2
Heavy Atoms
24
Stereo Centers
4
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 327.4 g/mol
MW ≤ 500
✓ 2.1
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 5
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Danger
Hazards
H302Harmful if swallowedH315Causes skin irritationH318Causes serious eye damageH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1