[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid

C29H31NO10 — CID 85472862

IUPAC[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C25H25NO4.C4H6O6/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;5-1(3(7)8)2(6)4(9)10/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+,23-,25-;/m0./s1
InChIKeyXEEGHPKURQOKSK-RFIUKBLMSA-N
MW553.56 g/mol
LogP1.59
Rot. Bonds6

About [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid (PubChem CID 85472862) has the molecular formula C29H31NO10 and a molecular weight of 553.56 g/mol. Its IUPAC name is [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
PubChem CID85472862
Molecular FormulaC29H31NO10
Molecular Weight553.56 g/mol
Exact Mass553.19
IUPAC Name[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C25H25NO4.C4H6O6/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;5-1(3(7)8)2(6)4(9)10/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+,23-,25-;/m0./s1
InChIKeyXEEGHPKURQOKSK-RFIUKBLMSA-N
XLogP1.59
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid 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

(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58589519
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;benzoic acid
CID 67579554
[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate
CID 58091688
3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 158503917
(4R,4aR,6R,7aR,12bS)-9-methoxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10762926
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bromomethane;(2R,3R)-2,3-dihydroxybutanedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;dihydrate
CID 24848076

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid?
The IUPAC name of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid (CID 85472862) is [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid?
The canonical SMILES for [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)c4ccccc4)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid?
The InChIKey is XEEGHPKURQOKSK-RFIUKBLMSA-N. The full InChI is InChI=1S/C25H25NO4.C4H6O6/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26;5-1(3(7)8)2(6)4(9)10/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t17-,18+,23-,25-;/m0./s1.
What are the key properties of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid?
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid has a molecular weight of 553.56 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 85472862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).