(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C18H21NO3 — CID 140907911

IUPAC(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCN1CC[C@]23c4c5ccc(CO)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIInChI=1S/C18H21NO3/c1-19-7-6-18-12-4-5-14(21)17(18)22-16-11(9-20)3-2-10(15(16)18)8-13(12)19/h2-5,12-14,17,20-21H,6-9H2,1H3/t12?,13?,14-,17-,18-/m0/s1
InChIKeySSEKVGNKURHDAU-QIMNQZIWSA-N
MW299.37 g/mol
LogP0.98
Rot. Bonds1

About (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 140907911) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID140907911
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCN1CC[C@]23c4c5ccc(CO)c4O[C@H]2[C@@H](O)C=CC3C1C5
InChIInChI=1S/C18H21NO3/c1-19-7-6-18-12-4-5-14(21)17(18)22-16-11(9-20)3-2-10(15(16)18)8-13(12)19/h2-5,12-14,17,20-21H,6-9H2,1H3/t12?,13?,14-,17-,18-/m0/s1
InChIKeySSEKVGNKURHDAU-QIMNQZIWSA-N
XLogP0.98
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(4R,4aR,7S,7aR,12bS)-3-methyl-9-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10542105
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 25115417
(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hypochlorous acid
CID 160702057
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788

Frequently Asked Questions

What is the IUPAC name of (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 140907911) is (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2[C@@H](O)C=CC3C1C5.
What is the InChIKey of (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is SSEKVGNKURHDAU-QIMNQZIWSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-7-6-18-12-4-5-14(21)17(18)22-16-11(9-20)3-2-10(15(16)18)8-13(12)19/h2-5,12-14,17,20-21H,6-9H2,1H3/t12?,13?,14-,17-,18-/m0/s1.
What are the key properties of (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 299.37 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 140907911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).