(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

C18H23NO3 — CID 169442799

IUPAC(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
SMILESCO[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11?,12-,14-,17+,18+/m1/s1
InChIKeyQKWBBJJDJIZUKM-WBUNRPNSSA-N
MW301.39 g/mol
LogP2.08
Rot. Bonds1

About (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

(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 (PubChem CID 169442799) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169442799
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(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
SMILESCO[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11?,12-,14-,17+,18+/m1/s1
InChIKeyQKWBBJJDJIZUKM-WBUNRPNSSA-N
XLogP2.08
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 67605258
(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
2-[[(7R,7aR)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59046518
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
[(4S,4aS,7aS,12bR)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 58111562
ethyl 3-[[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605312
ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605311
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
[(7S,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 154732869
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (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?
The InChIKey is QKWBBJJDJIZUKM-WBUNRPNSSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11?,12-,14-,17+,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 301.39 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169442799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).