(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C17H20BrNO3 — CID 67292813

IUPAC(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)Br
InChIInChI=1S/C17H20BrNO3/c1-19-7-6-16-10-2-3-12(20)14(16)22-15-13(16)9(8-11(10)19)4-5-17(15,18)21/h2-4,10-12,14,20-21H,5-8H2,1H3/t10-,11+,12-,14-,16-,17?/m0/s1
InChIKeyOGHHSEALZASTJX-BKDXDTBISA-N
MW366.26 g/mol
LogP1.69
Rot. Bonds

About (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 67292813) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID67292813
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)Br
InChIInChI=1S/C17H20BrNO3/c1-19-7-6-16-10-2-3-12(20)14(16)22-15-13(16)9(8-11(10)19)4-5-17(15,18)21/h2-4,10-12,14,20-21H,5-8H2,1H3/t10-,11+,12-,14-,16-,17?/m0/s1
InChIKeyOGHHSEALZASTJX-BKDXDTBISA-N
XLogP1.69
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol with MolForge

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Related Compounds

bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] naphthalene-2,7-dicarboxylate
CID 66989091
[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-phenylcarbamate
CID 141128383
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one
CID 67770391
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]ethanone;[4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 87958440
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
(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)-10-diazo-3-methyl-1,2,4,4a,7,7a,11,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 152757739
(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
(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
(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 10545182

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 67292813) is (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(O)Br.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is OGHHSEALZASTJX-BKDXDTBISA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-19-7-6-16-10-2-3-12(20)14(16)22-15-13(16)9(8-11(10)19)4-5-17(15,18)21/h2-4,10-12,14,20-21H,5-8H2,1H3/t10-,11+,12-,14-,16-,17?/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 366.26 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-9-bromo-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 67292813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).