(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C18H21NO3 — CID 59666772

IUPAC(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]C1([2H])c2ccc(OC)c3c2[C@]24CCN(C)[C@H]1[C@@H]2CCC(=O)C4([2H])O3
InChIInChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17?,18-/m0/s1/i9D2,17D
InChIKeyLLPOLZWFYMWNKH-NZNFADFISA-N
MW302.39 g/mol
LogP1.93
Rot. Bonds1

About (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 59666772) has the molecular formula C18H21NO3 and a molecular weight of 302.39 g/mol. Its IUPAC name is (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID59666772
Molecular FormulaC18H21NO3
Molecular Weight302.39 g/mol
Exact Mass302.17
IUPAC Name(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]C1([2H])c2ccc(OC)c3c2[C@]24CCN(C)[C@H]1[C@@H]2CCC(=O)C4([2H])O3
InChIInChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17?,18-/m0/s1/i9D2,17D
InChIKeyLLPOLZWFYMWNKH-NZNFADFISA-N
XLogP1.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aR,12bS)-6,6,7a,13,13-pentadeuterio-9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666436
(4R,4aR,12bS)-6,6,7a-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666501
(4R,4aR,12bS)-6,6,7a,13,13-pentadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666509
(4R,4aR,12bS)-6,6,7a,10,11,13,13-heptadeuterio-9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666698
(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-methyl-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-3-methyl-9-(trideuteriomethoxy)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,7a,13,13-hexadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a,10,11-trideuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158880983
(4R,4aR,12bS)-7a,10,11,13,13-pentadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666635
(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
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aR,12bS)-6,6,13,13-tetradeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,4a,5,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667163
(4R,4aR,12bS)-7a-deuterio-9-methoxy-3-methyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a-deuterio-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a-deuterio-3-methyl-9-(trideuteriomethoxy)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-7a-deuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-9-methoxy-3-methyl-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-9-methoxy-3-(trideuteriomethyl)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-3-methyl-9-(trideuteriomethoxy)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aR,12bS)-4a,6,6,10,11,13,13-heptadeuterio-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158880956
zinc bis((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)
CID 11671941
(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;dihydrate;hydrochloride
CID 138455078

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 59666772) is (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]C1([2H])c2ccc(OC)c3c2[C@]24CCN(C)[C@H]1[C@@H]2CCC(=O)C4([2H])O3.
What is the InChIKey of (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is LLPOLZWFYMWNKH-NZNFADFISA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17?,18-/m0/s1/i9D2,17D.
What are the key properties of (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 302.39 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-7a,13,13-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,6-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 59666772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).