(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

C18H22BrNO4 — CID 59105823

IUPAC(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
SMILESCOc1cc(Br)c2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C18H22BrNO4/c1-20-6-5-17-14-9-7-13(20)18(17,22)4-3-11(21)16(17)24-15(14)12(23-2)8-10(9)19/h8,11,13,16,21-22H,3-7H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1
InChIKeyCOBIJNBGRWQEGO-QMVVXIJUSA-N
MW396.28 g/mol
LogP1.60
Rot. Bonds1

About (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol (PubChem CID 59105823) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol.

Molecular Properties

Compound Name(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
PubChem CID59105823
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
SMILESCOc1cc(Br)c2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C18H22BrNO4/c1-20-6-5-17-14-9-7-13(20)18(17,22)4-3-11(21)16(17)24-15(14)12(23-2)8-10(9)19/h8,11,13,16,21-22H,3-7H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1
InChIKeyCOBIJNBGRWQEGO-QMVVXIJUSA-N
XLogP1.60
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol with MolForge

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Related Compounds

(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;hydrochloride
CID 91758321
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-11-tritio-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59105826
(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
(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol
CID 15967924
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
methyl (1S,2S,4S,5R,13S)-2-acetyloxy-10-bromo-4-hydroxy-8-methoxy-14-methyl-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7(17),8,10-triene-4-carboxylate
CID 15967799
(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 169441306
CID 15978765
CID 15978765
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-11-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159919775
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-(N-methylanilino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 10201389

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?
The IUPAC name of (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol (CID 59105823) is (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol.
What is the SMILES notation for (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?
The canonical SMILES for (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol is COc1cc(Br)c2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?
The InChIKey is COBIJNBGRWQEGO-QMVVXIJUSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-20-6-5-17-14-9-7-13(20)18(17,22)4-3-11(21)16(17)24-15(14)12(23-2)8-10(9)19/h8,11,13,16,21-22H,3-7H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1.
What are the key properties of (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol?
(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol has a molecular weight of 396.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol is sourced from PubChem (CID 59105823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).