(4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C18H21NO3 — CID 24985078

IUPAC(4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES[2H]c1c([2H])c2c3c(c1OC)O[C@H]1[C@@H](O)C=C[C@H]4[C@H](N(C)CC[C@@]341)C2([2H])[2H]
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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1/i3D,6D,9D2
InChIKeyOROGSEYTTFOCAN-JBWRWYDVSA-N
MW303.39 g/mol
LogP1.50
Rot. Bonds1

About (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 24985078) has the molecular formula C18H21NO3 and a molecular weight of 303.39 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID24985078
Molecular FormulaC18H21NO3
Molecular Weight303.39 g/mol
Exact Mass303.18
IUPAC Name(4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES[2H]c1c([2H])c2c3c(c1OC)O[C@H]1[C@@H](O)C=C[C@H]4[C@H](N(C)CC[C@@]341)C2([2H])[2H]
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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1/i3D,6D,9D2
InChIKeyOROGSEYTTFOCAN-JBWRWYDVSA-N
XLogP1.50
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Related Compounds

(4R,4aR,12bS)-7a,10,11,13,13-pentadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59667213
(4R,4aR,12bS)-4,10,11-trideuterio-9-methoxy-3-methyl-1,2,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666757
(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,12bS)-4,13,13-trideuterio-9-methoxy-3-methyl-2,4a,7,7a-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59666785
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(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
(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-ol;benzoic acid
CID 67579554
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,6-dimethoxybenzoate
CID 10503683
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 24985078) is (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is [2H]c1c([2H])c2c3c(c1OC)O[C@H]1[C@@H](O)C=C[C@H]4[C@H](N(C)CC[C@@]341)C2([2H])[2H].
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is OROGSEYTTFOCAN-JBWRWYDVSA-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/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1/i3D,6D,9D2.
What are the key properties of (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 303.39 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-10,11,13,13-tetradeuterio-9-methoxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 24985078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).