[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane

C24H35NO3Si — CID 101055840

IUPAC[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C4[C@@H](C2)N(C)CC[C@]431
InChIInChI=1S/C24H35NO3Si/c1-23(2,3)29(6,7)28-19-11-9-16-17-14-15-8-10-18(26-5)21-20(15)24(16,22(19)27-21)12-13-25(17)4/h8-10,17,19,22H,11-14H2,1-7H3/t17-,19+,22+,24+/m1/s1
InChIKeyAGOUQHJJWBMQRG-YQOCOVSOSA-N
MW413.63 g/mol
LogP4.67
Rot. Bonds3

About [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane

[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101055840) has the molecular formula C24H35NO3Si and a molecular weight of 413.63 g/mol. Its IUPAC name is [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101055840
Molecular FormulaC24H35NO3Si
Molecular Weight413.63 g/mol
Exact Mass413.24
IUPAC Name[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C4[C@@H](C2)N(C)CC[C@]431
InChIInChI=1S/C24H35NO3Si/c1-23(2,3)29(6,7)28-19-11-9-16-17-14-15-8-10-18(26-5)21-20(15)24(16,22(19)27-21)12-13-25(17)4/h8-10,17,19,22H,11-14H2,1-7H3/t17-,19+,22+,24+/m1/s1
InChIKeyAGOUQHJJWBMQRG-YQOCOVSOSA-N
XLogP4.67
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
(4R,7R,7aR,12bS)-3-(benzenesulfonyl)-9-methoxy-N-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
CID 135314514
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
[(4R,4aS,7S,7aR,12bS)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-tert-butyl-dimethylsilane
CID 10951356
2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
CID 98105704
7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 5150469
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(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
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
CID 23424175

Frequently Asked Questions

What is the IUPAC name of [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane (CID 101055840) is [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane is COc1ccc2c3c1O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C4[C@@H](C2)N(C)CC[C@]431.
What is the InChIKey of [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is AGOUQHJJWBMQRG-YQOCOVSOSA-N. The full InChI is InChI=1S/C24H35NO3Si/c1-23(2,3)29(6,7)28-19-11-9-16-17-14-15-8-10-18(26-5)21-20(15)24(16,22(19)27-21)12-13-25(17)4/h8-10,17,19,22H,11-14H2,1-7H3/t17-,19+,22+,24+/m1/s1.
What are the key properties of [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane?
[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 413.63 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101055840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).