(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C20H22ClNO3 — CID 10067045

IUPAC(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESC=CCN1CCC23c4c5c(Cl)cc(OC)c4O[C@H]2[C@@H](O)C=C[C@H]3C1C5
InChIInChI=1S/C20H22ClNO3/c1-3-7-22-8-6-20-12-4-5-15(23)19(20)25-18-16(24-2)10-13(21)11(17(18)20)9-14(12)22/h3-5,10,12,14-15,19,23H,1,6-9H2,2H3/t12-,14?,15-,19-,20?/m0/s1
InChIKeyLGZWLTHZQWRNKN-USBKIIESSA-N
MW359.85 g/mol
LogP2.71
Rot. Bonds3

About (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 10067045) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID10067045
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESC=CCN1CCC23c4c5c(Cl)cc(OC)c4O[C@H]2[C@@H](O)C=C[C@H]3C1C5
InChIInChI=1S/C20H22ClNO3/c1-3-7-22-8-6-20-12-4-5-15(23)19(20)25-18-16(24-2)10-13(21)11(17(18)20)9-14(12)22/h3-5,10,12,14-15,19,23H,1,6-9H2,2H3/t12-,14?,15-,19-,20?/m0/s1
InChIKeyLGZWLTHZQWRNKN-USBKIIESSA-N
XLogP2.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10067179
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
(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,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
(4R,4aR,7S,7aR,12bS)-3-(3-methylbut-2-enyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 15102404
7-hydroxy-9-methoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 14357532
7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 89027289
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
(3S,4R,7S,8R,16S)-11-methoxy-2-prop-2-enyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-5,10,12,14-tetraen-7-ol
CID 135199896
(2R,3R,4S,5S,6R)-6-[[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 67635216

Frequently Asked Questions

What is the IUPAC name of (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 10067045) is (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is C=CCN1CCC23c4c5c(Cl)cc(OC)c4O[C@H]2[C@@H](O)C=C[C@H]3C1C5.
What is the InChIKey of (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is LGZWLTHZQWRNKN-USBKIIESSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-3-7-22-8-6-20-12-4-5-15(23)19(20)25-18-16(24-2)10-13(21)11(17(18)20)9-14(12)22/h3-5,10,12,14-15,19,23H,1,6-9H2,2H3/t12-,14?,15-,19-,20?/m0/s1.
What are the key properties of (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 359.85 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,7aR)-11-chloro-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 10067045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).