(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C17H17Br2NO3 — CID 10456067

IUPAC(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5c(Br)cc(O)c4O[C@H]2C(=O)C(Br)C[C@H]3[C@H]1C5
InChIInChI=1S/C17H17Br2NO3/c1-20-3-2-17-8-5-10(19)14(22)16(17)23-15-12(21)6-9(18)7(13(15)17)4-11(8)20/h6,8,10-11,16,21H,2-5H2,1H3/t8-,10?,11+,16-,17-/m0/s1
InChIKeyDJWKOHOZBIQNBG-LDVNQLCOSA-N
MW443.14 g/mol
LogP2.77
Rot. Bonds

About (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10456067) has the molecular formula C17H17Br2NO3 and a molecular weight of 443.14 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID10456067
Molecular FormulaC17H17Br2NO3
Molecular Weight443.14 g/mol
Exact Mass440.96
IUPAC Name(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5c(Br)cc(O)c4O[C@H]2C(=O)C(Br)C[C@H]3[C@H]1C5
InChIInChI=1S/C17H17Br2NO3/c1-20-3-2-17-8-5-10(19)14(22)16(17)23-15-12(21)6-9(18)7(13(15)17)4-11(8)20/h6,8,10-11,16,21H,2-5H2,1H3/t8-,10?,11+,16-,17-/m0/s1
InChIKeyDJWKOHOZBIQNBG-LDVNQLCOSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54028143
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(4R,4aR,6S,7aR,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-6-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70547914
6-hexanoyl-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13065595
(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10027810
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,4aR,7aR,12bS)-9-hydroxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13020741
ethyl (4R,4aR,6R,7aR,12bS)-11-bromo-6,7-dihydroxy-9-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 118067930
6-bromo-3,4,12-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one
CID 71495911
[(4R,4aR,7R,7aR,12bS)-7-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639278
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10456067) is (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN1CC[C@]23c4c5c(Br)cc(O)c4O[C@H]2C(=O)C(Br)C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is DJWKOHOZBIQNBG-LDVNQLCOSA-N. The full InChI is InChI=1S/C17H17Br2NO3/c1-20-3-2-17-8-5-10(19)14(22)16(17)23-15-12(21)6-9(18)7(13(15)17)4-11(8)20/h6,8,10-11,16,21H,2-5H2,1H3/t8-,10?,11+,16-,17-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 443.14 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-6,11-dibromo-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).