(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate

C20H25NO3 — CID 50915775

IUPAC(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate
SMILESC=CC[N@+]1(C)CC[C@]23c4c5ccc([O-])c4C[C@H]1[C@@H]2CC[C@H](O)C3O5
InChIInChI=1S/C20H25NO3/c1-3-9-21(2)10-8-20-13-4-5-16(23)19(20)24-17-7-6-15(22)12(18(17)20)11-14(13)21/h3,6-7,13-14,16,19,23H,1,4-5,8-11H2,2H3/t13-,14-,16-,19?,20+,21+/m0/s1
InChIKeyGIVYWCHIIROFKB-CQWSSTCASA-N
MW327.42 g/mol
LogP1.49
Rot. Bonds2

About (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate

(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate (PubChem CID 50915775) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate.

Molecular Properties

Compound Name(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate
PubChem CID50915775
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate
SMILESC=CC[N@+]1(C)CC[C@]23c4c5ccc([O-])c4C[C@H]1[C@@H]2CC[C@H](O)C3O5
InChIInChI=1S/C20H25NO3/c1-3-9-21(2)10-8-20-13-4-5-16(23)19(20)24-17-7-6-15(22)12(18(17)20)11-14(13)21/h3,6-7,13-14,16,19,23H,1,4-5,8-11H2,2H3/t13-,14-,16-,19?,20+,21+/m0/s1
InChIKeyGIVYWCHIIROFKB-CQWSSTCASA-N
XLogP1.49
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate with MolForge

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Related Compounds

(3R,4S,4aR,7R,12bR)-3-(cyclopropylmethyl)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate
CID 50916310
(7R,12bR)-3-methyl-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 163824572
(3R,4S,4aS,12bR)-4a,11-dihydroxy-3-methyl-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50915621
(4R,4aR,7R,7aR,12bS)-9-methoxy-3,3-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol iodide
CID 76965957
(1S,9S,10R,17R)-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 50917086
(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 129386680
(1S,9R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 143765078
(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
(11R,13R)-7-[methyl(prop-2-enyl)amino]-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,11-diol
CID 90392206
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 70220235
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate?
The IUPAC name of (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate (CID 50915775) is (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate.
What is the SMILES notation for (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate?
The canonical SMILES for (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate is C=CC[N@+]1(C)CC[C@]23c4c5ccc([O-])c4C[C@H]1[C@@H]2CC[C@H](O)C3O5.
What is the InChIKey of (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate?
The InChIKey is GIVYWCHIIROFKB-CQWSSTCASA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-9-21(2)10-8-20-13-4-5-16(23)19(20)24-17-7-6-15(22)12(18(17)20)11-14(13)21/h3,6-7,13-14,16,19,23H,1,4-5,8-11H2,2H3/t13-,14-,16-,19?,20+,21+/m0/s1.
What are the key properties of (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate?
(3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate has a molecular weight of 327.42 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aR,7S,12bR)-7-hydroxy-3-methyl-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-olate is sourced from PubChem (CID 50915775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).