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

C18H21NO4 — CID 59666388

IUPAC(4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]C1([2H])C[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)C([2H])(O5)C1=O
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/i5D2,16D
InChIKeyBRUQQQPBMZOVGD-DQRWXCFUSA-N
MW318.39 g/mol
LogP1.05
Rot. Bonds1

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

(4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 59666388) has the molecular formula C18H21NO4 and a molecular weight of 318.39 g/mol. Its IUPAC name is (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID59666388
Molecular FormulaC18H21NO4
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name(4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES[2H]C1([2H])C[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)C([2H])(O5)C1=O
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/i5D2,16D
InChIKeyBRUQQQPBMZOVGD-DQRWXCFUSA-N
XLogP1.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
(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)-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
(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,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,4aS,12bS)-6,6,7a,10,11-pentadeuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-7a,10,11,13,13-pentadeuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6,7a,10,11-pentadeuterio-4a-hydroxy-9-methoxy-3-(trideuteriomethyl)-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-7a,10,11,13,13-pentadeuterio-4a-hydroxy-9-methoxy-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6,7a,10,11-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-7a,10,11,13,13-pentadeuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-2,4,5,6-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-6,6,7a,10,11-pentadeuterio-4a-hydroxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,12bS)-7a,10,11,13,13-pentadeuterio-4a-hydroxy-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162010126
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(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 67005067
(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)-4,6,6,7a,10,11,13,13-octadeuterio-4a-hydroxy-9-methoxy-3-methyl-2,5-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666953
(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;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;hydrochloride
CID 91758321
(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;3-aminopropanoic acid
CID 161198004

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 59666388) is (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is [2H]C1([2H])C[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)C([2H])(O5)C1=O.
What is the InChIKey of (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is BRUQQQPBMZOVGD-DQRWXCFUSA-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/i5D2,16D.
What are the key properties of (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 318.39 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 59666388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).