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

C20H24BrNO5 — CID 118067930

IUPACethyl (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
SMILESCCOC(=O)N1CC[C@]23c4c5c(Br)cc(C)c4O[C@H]2C(O)[C@H](O)C[C@H]3[C@H]1C5
InChIInChI=1S/C20H24BrNO5/c1-3-26-19(25)22-5-4-20-11-8-14(23)16(24)18(20)27-17-9(2)6-12(21)10(15(17)20)7-13(11)22/h6,11,13-14,16,18,23-24H,3-5,7-8H2,1-2H3/t11-,13+,14+,16?,18-,20-/m0/s1
InChIKeyKJAUPYRPDADMOE-UIYJOQHVSA-N
MW438.32 g/mol
LogP2.28
Rot. Bonds1

About 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

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 (PubChem CID 118067930) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID118067930
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Nameethyl (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
SMILESCCOC(=O)N1CC[C@]23c4c5c(Br)cc(C)c4O[C@H]2C(O)[C@H](O)C[C@H]3[C@H]1C5
InChIInChI=1S/C20H24BrNO5/c1-3-26-19(25)22-5-4-20-11-8-14(23)16(24)18(20)27-17-9(2)6-12(21)10(15(17)20)7-13(11)22/h6,11,13-14,16,18,23-24H,3-5,7-8H2,1-2H3/t11-,13+,14+,16?,18-,20-/m0/s1
InChIKeyKJAUPYRPDADMOE-UIYJOQHVSA-N
XLogP2.28
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CC[C@]23c4c5c(Br)cc(C)c4O[C@H]2C(O)[C@H](O)C[C@H]3[C@H]1C5.
What is the InChIKey of 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?
The InChIKey is KJAUPYRPDADMOE-UIYJOQHVSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-3-26-19(25)22-5-4-20-11-8-14(23)16(24)18(20)27-17-9(2)6-12(21)10(15(17)20)7-13(11)22/h6,11,13-14,16,18,23-24H,3-5,7-8H2,1-2H3/t11-,13+,14+,16?,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118067930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).