(4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C18H21NO4 — CID 59666614

IUPAC(4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]O[C@@]12CCC(=O)C3Oc4c(OC([2H])([2H])[2H])ccc5c4[C@@]31CCN(C([2H])([2H])[2H])[C@@H]2C5([2H])[2H]
InChIInChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16?,17+,18-/m1/s1/i1D3,2D3,9D2,21D
InChIKeyBRUQQQPBMZOVGD-FIJXPILISA-N
MW324.42 g/mol
LogP1.05
Rot. Bonds4

About (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 59666614) has the molecular formula C18H21NO4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID59666614
Molecular FormulaC18H21NO4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]O[C@@]12CCC(=O)C3Oc4c(OC([2H])([2H])[2H])ccc5c4[C@@]31CCN(C([2H])([2H])[2H])[C@@H]2C5([2H])[2H]
InChIInChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16?,17+,18-/m1/s1/i1D3,2D3,9D2,21D
InChIKeyBRUQQQPBMZOVGD-FIJXPILISA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aS,12bS)-13,13-dideuterio-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6-dideuterio-4a-hydroxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-13,13-dideuterio-4a-hydroxy-9-methoxy-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-13,13-dideuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6-dideuterio-4a-hydroxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-13,13-dideuterio-4a-hydroxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6,13,13-tetradeuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6,13,13-tetradeuterio-4a-hydroxy-9-methoxy-3-(trideuteriomethyl)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6,13,13-tetradeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 158816640
(4R,4aS,12bS)-6,6,10,11,13,13-hexadeuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667030
(4R,4aS,12bS)-10,11,13,13-tetradeuterio-4a-hydroxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667028
(4R,4aS,12bS)-10,11,13,13-tetradeuterio-4a-deuteriooxy-9-methoxy-3-methyl-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666876
(4R,4aS,12bS)-4,6,6,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,5,7a-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666552
(4R,4aS,12bS)-10,11-dideuterio-4a-deuteriooxy-9-methoxy-3-(trideuteriomethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666844
(4R,4aS,12bS)-4,10,11-trideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,5,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666393
(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;methanol
CID 160623586
(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
(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,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
(4R,4aS,12bS)-7a-deuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667056

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 59666614) is (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]O[C@@]12CCC(=O)C3Oc4c(OC([2H])([2H])[2H])ccc5c4[C@@]31CCN(C([2H])([2H])[2H])[C@@H]2C5([2H])[2H].
What is the InChIKey of (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is BRUQQQPBMZOVGD-FIJXPILISA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16?,17+,18-/m1/s1/i1D3,2D3,9D2,21D.
What are the key properties of (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 324.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-13,13-dideuterio-4a-deuteriooxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 59666614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).