(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C22H29NO3 — CID 159452794

IUPAC(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCN1CC[C@]23c4c5ccc(OC(C)(C)C)c4O[C@H]2[C@@H](O)C=C[C@@]3(C)[C@H]1C5
InChIInChI=1S/C22H29NO3/c1-20(2,3)26-15-7-6-13-12-16-21(4)9-8-14(24)19-22(21,10-11-23(16)5)17(13)18(15)25-19/h6-9,14,16,19,24H,10-12H2,1-5H3/t14-,16+,19-,21-,22-/m0/s1
InChIKeyBQPJSBRHHZRHKS-DQLUXGLISA-N
MW355.48 g/mol
LogP3.06
Rot. Bonds1

About (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 159452794) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID159452794
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCN1CC[C@]23c4c5ccc(OC(C)(C)C)c4O[C@H]2[C@@H](O)C=C[C@@]3(C)[C@H]1C5
InChIInChI=1S/C22H29NO3/c1-20(2,3)26-15-7-6-13-12-16-21(4)9-8-14(24)19-22(21,10-11-23(16)5)17(13)18(15)25-19/h6-9,14,16,19,24H,10-12H2,1-5H3/t14-,16+,19-,21-,22-/m0/s1
InChIKeyBQPJSBRHHZRHKS-DQLUXGLISA-N
XLogP3.06
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.06
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)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Related Compounds

(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-trimethylsilyloxy-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 11111857
(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,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 163658025
9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 626987
(4R,4aS,7aS,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 22295938
(4R,4aS,7S,7aR,12bS)-3-propyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 10314511
(4R,4aS,7R,7aR,12bS)-7-(3,4-dihydro-2H-quinolin-1-yl)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 71123667
2-[(2S)-11,15-dimethoxy-5,16-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]propan-2-ol
CID 163005413
(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 101001280
2-[(1R,2S,6R,14S,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]propan-2-ol
CID 98475293
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 159452794) is (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is CN1CC[C@]23c4c5ccc(OC(C)(C)C)c4O[C@H]2[C@@H](O)C=C[C@@]3(C)[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is BQPJSBRHHZRHKS-DQLUXGLISA-N. The full InChI is InChI=1S/C22H29NO3/c1-20(2,3)26-15-7-6-13-12-16-21(4)9-8-14(24)19-22(21,10-11-23(16)5)17(13)18(15)25-19/h6-9,14,16,19,24H,10-12H2,1-5H3/t14-,16+,19-,21-,22-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7S,7aR,12bS)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 355.48 g/mol, XLogP of 3.06, 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)-3,4a-dimethyl-9-[(2-methylpropan-2-yl)oxy]-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 159452794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).