(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C21H29NO4Si — CID 11111857

IUPAC(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1ccc2c3c1O[C@H]1C(O)C=C[C@@]4(O[Si](C)(C)C)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C21H29NO4Si/c1-22-11-10-20-17-13-6-7-15(24-2)18(17)25-19(20)14(23)8-9-21(20,16(22)12-13)26-27(3,4)5/h6-9,14,16,19,23H,10-12H2,1-5H3/t14?,16-,19+,20+,21-/m1/s1
InChIKeyJIWDVWHEZFKRMB-WMCMNEEHSA-N
MW387.55 g/mol
LogP2.48
Rot. Bonds3

About (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 11111857) has the molecular formula C21H29NO4Si and a molecular weight of 387.55 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID11111857
Molecular FormulaC21H29NO4Si
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1ccc2c3c1O[C@H]1C(O)C=C[C@@]4(O[Si](C)(C)C)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C21H29NO4Si/c1-22-11-10-20-17-13-6-7-15(24-2)18(17)25-19(20)14(23)8-9-21(20,16(22)12-13)26-27(3,4)5/h6-9,14,16,19,23H,10-12H2,1-5H3/t14?,16-,19+,20+,21-/m1/s1
InChIKeyJIWDVWHEZFKRMB-WMCMNEEHSA-N
XLogP2.48
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 159452794
(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,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 163658025
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(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
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 11111857) is (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is COc1ccc2c3c1O[C@H]1C(O)C=C[C@@]4(O[Si](C)(C)C)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is JIWDVWHEZFKRMB-WMCMNEEHSA-N. The full InChI is InChI=1S/C21H29NO4Si/c1-22-11-10-20-17-13-6-7-15(24-2)18(17)25-19(20)14(23)8-9-21(20,16(22)12-13)26-27(3,4)5/h6-9,14,16,19,23H,10-12H2,1-5H3/t14?,16-,19+,20+,21-/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 387.55 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 11111857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).