9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol

C18H20NO2+ — CID 91206875

IUPAC9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILESC=[N+]1CCC23c4c5ccc(C)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C18H20NO2/c1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17/h3-6,12-14,17,20H,2,7-9H2,1H3/q+1
InChIKeyZRFKSHHVNOAINJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.58
Rot. Bonds

About 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol

9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol (PubChem CID 91206875) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol.

Molecular Properties

Compound Name9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
PubChem CID91206875
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILESC=[N+]1CCC23c4c5ccc(C)c4OC2C(O)C=CC3C1C5
InChIInChI=1S/C18H20NO2/c1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17/h3-6,12-14,17,20H,2,7-9H2,1H3/q+1
InChIKeyZRFKSHHVNOAINJ-UHFFFAOYSA-N
XLogP1.58
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10618463
11-methyl-9-oxahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
CID 91319104
(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
(4S,4aS,7R,7aS,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 168801178
(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
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(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
(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 140907911
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
CID 70348776
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;hydrochloride
CID 21124389

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol?
The IUPAC name of 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol (CID 91206875) is 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol.
What is the SMILES notation for 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol?
The canonical SMILES for 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol is C=[N+]1CCC23c4c5ccc(C)c4OC2C(O)C=CC3C1C5.
What is the InChIKey of 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol?
The InChIKey is ZRFKSHHVNOAINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO2/c1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17/h3-6,12-14,17,20H,2,7-9H2,1H3/q+1.
What are the key properties of 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol?
9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol has a molecular weight of 282.36 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-methylidene-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol is sourced from PubChem (CID 91206875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).