[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate

C20H24ClNO5S — CID 98105596

IUPAC[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
SMILESCOc1ccc2c3c1O[C@@]1(C)[C@@H](OS(C)(=O)=O)[C@H](Cl)C=C4[C@@H](C2)N(C)CC[C@@]431
InChIInChI=1S/C20H24ClNO5S/c1-19-18(27-28(4,23)24)13(21)10-12-14-9-11-5-6-15(25-3)17(26-19)16(11)20(12,19)7-8-22(14)2/h5-6,10,13-14,18H,7-9H2,1-4H3/t13-,14-,18+,19+,20-/m1/s1
InChIKeyPLEJCHVAAIVYOT-SZPOEPLOSA-N
MW425.93 g/mol
LogP2.24
Rot. Bonds3

About [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate

[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate (PubChem CID 98105596) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
PubChem CID98105596
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
SMILESCOc1ccc2c3c1O[C@@]1(C)[C@@H](OS(C)(=O)=O)[C@H](Cl)C=C4[C@@H](C2)N(C)CC[C@@]431
InChIInChI=1S/C20H24ClNO5S/c1-19-18(27-28(4,23)24)13(21)10-12-14-9-11-5-6-15(25-3)17(26-19)16(11)20(12,19)7-8-22(14)2/h5-6,10,13-14,18H,7-9H2,1-4H3/t13-,14-,18+,19+,20-/m1/s1
InChIKeyPLEJCHVAAIVYOT-SZPOEPLOSA-N
XLogP2.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate with MolForge

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Related Compounds

[(4R,6S,7S,7aS,12bS)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124902189
[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 124902035
methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
CID 124902229
(7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl)methanol
CID 90391040
[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
CID 98105679
[(4R,4aR,7S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124936580
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
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
(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
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
[(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
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,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate?
The IUPAC name of [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate (CID 98105596) is [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate.
What is the SMILES notation for [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate?
The canonical SMILES for [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate is COc1ccc2c3c1O[C@@]1(C)[C@@H](OS(C)(=O)=O)[C@H](Cl)C=C4[C@@H](C2)N(C)CC[C@@]431.
What is the InChIKey of [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate?
The InChIKey is PLEJCHVAAIVYOT-SZPOEPLOSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-19-18(27-28(4,23)24)13(21)10-12-14-9-11-5-6-15(25-3)17(26-19)16(11)20(12,19)7-8-22(14)2/h5-6,10,13-14,18H,7-9H2,1-4H3/t13-,14-,18+,19+,20-/m1/s1.
What are the key properties of [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate?
[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate has a molecular weight of 425.93 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate is sourced from PubChem (CID 98105596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).