(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

C20H24NO4+ — CID 50915621

IUPAC(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
SMILESC=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4C[C@H]1[C@]2(O)CCC(=O)C3O5
InChIInChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-17-12-11-16(21)20(19,24)7-6-14(23)18(19)25-15(17)5-4-13(12)22/h3-5,16,18,24H,1,6-11H2,2H3/p+1/t16-,18?,19+,20+,21-/m0/s1
InChIKeyCRKHBAYVPUICSQ-BVLIEWRJSA-O
MW342.42 g/mol
LogP1.45
Rot. Bonds2

About (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

(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 (PubChem CID 50915621) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50915621
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Name(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
SMILESC=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4C[C@H]1[C@]2(O)CCC(=O)C3O5
InChIInChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-17-12-11-16(21)20(19,24)7-6-14(23)18(19)25-15(17)5-4-13(12)22/h3-5,16,18,24H,1,6-11H2,2H3/p+1/t16-,18?,19+,20+,21-/m0/s1
InChIKeyCRKHBAYVPUICSQ-BVLIEWRJSA-O
XLogP1.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50915784
(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 90392219
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,11-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380428
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
CID 157269168
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25129944
(3S)-4-[2-[[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-3-acetamido-4-oxobutanoic acid
CID 58241763
(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
CID 87720913
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,10-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380450
(3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169423967

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4C[C@H]1[C@]2(O)CCC(=O)C3O5.
What is the InChIKey of (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?
The InChIKey is CRKHBAYVPUICSQ-BVLIEWRJSA-O. The full InChI is InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-17-12-11-16(21)20(19,24)7-6-14(23)18(19)25-15(17)5-4-13(12)22/h3-5,16,18,24H,1,6-11H2,2H3/p+1/t16-,18?,19+,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.42 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50915621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).