O-[(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-yl] methylsulfanylmethanethioate

C20H23NO3S2 — CID 14084042

IUPACO-[(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-yl] methylsulfanylmethanethioate
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](OC(=S)SC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C20H23NO3S2/c1-21-9-8-20-12-5-7-15(23-19(25)26-3)18(20)24-17-14(22-2)6-4-11(16(17)20)10-13(12)21/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,20-/m0/s1
InChIKeyMCWGKRWKPOIVCA-HZLQQORQSA-N
MW389.54 g/mol
LogP3.17
Rot. Bonds2

About O-[(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-yl] methylsulfanylmethanethioate

O-[(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-yl] methylsulfanylmethanethioate (PubChem CID 14084042) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is O-[(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-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(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-yl] methylsulfanylmethanethioate
PubChem CID14084042
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC NameO-[(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-yl] methylsulfanylmethanethioate
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](OC(=S)SC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C20H23NO3S2/c1-21-9-8-20-12-5-7-15(23-19(25)26-3)18(20)24-17-14(22-2)6-4-11(16(17)20)10-13(12)21/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,20-/m0/s1
InChIKeyMCWGKRWKPOIVCA-HZLQQORQSA-N
XLogP3.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-[(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-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
(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
(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
[(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
(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
[(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-yl] ethyl hydrogen phosphate
CID 69025796
7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 5150469
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
(4R,4aR,12bS)-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666562
bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride
CID 161156384

Frequently Asked Questions

What is the IUPAC name of O-[(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-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(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-yl] methylsulfanylmethanethioate (CID 14084042) is O-[(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-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(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-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(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-yl] methylsulfanylmethanethioate is COc1ccc2c3c1O[C@H]1[C@@H](OC(=S)SC)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of O-[(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-yl] methylsulfanylmethanethioate?
The InChIKey is MCWGKRWKPOIVCA-HZLQQORQSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-21-9-8-20-12-5-7-15(23-19(25)26-3)18(20)24-17-14(22-2)6-4-11(16(17)20)10-13(12)21/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,20-/m0/s1.
What are the key properties of O-[(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-yl] methylsulfanylmethanethioate?
O-[(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-yl] methylsulfanylmethanethioate has a molecular weight of 389.54 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(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-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 14084042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).