(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C22H25NO5 — CID 141219547

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCCO[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C22H25NO5/c1-2-27-22-8-7-16(25)20-21(22)9-10-23(26,12-13-3-4-13)17(22)11-14-5-6-15(24)19(28-20)18(14)21/h5-8,13,17,20,24H,2-4,9-12H2,1H3/t17-,20+,21+,22-,23?/m1/s1
InChIKeyZYMCPUPPCDAOFG-KFHWHHTRSA-N
MW383.44 g/mol
LogP2.36
Rot. Bonds4

About (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 141219547) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID141219547
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESCCO[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C22H25NO5/c1-2-27-22-8-7-16(25)20-21(22)9-10-23(26,12-13-3-4-13)17(22)11-14-5-6-15(24)19(28-20)18(14)21/h5-8,13,17,20,24H,2-4,9-12H2,1H3/t17-,20+,21+,22-,23?/m1/s1
InChIKeyZYMCPUPPCDAOFG-KFHWHHTRSA-N
XLogP2.36
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582337
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582338
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(2-methylpropoxy)-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 42623234
(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-3-oxido-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 25172099
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87581483
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;hydrochloride
CID 42624317
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520
methyl (1S,2S,10R,18S)-19-(cyclopropylmethyl)-2,13-dihydroxy-19-oxido-7-oxo-11-oxa-8-aza-19-azoniahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,12,14,16(22)-pentaene-6-carboxylate
CID 44537572
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide
CID 42624140

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 141219547) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is CCO[C@@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.
What is the InChIKey of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is ZYMCPUPPCDAOFG-KFHWHHTRSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-27-22-8-7-16(25)20-21(22)9-10-23(26,12-13-3-4-13)17(22)11-14-5-6-15(24)19(28-20)18(14)21/h5-8,13,17,20,24H,2-4,9-12H2,1H3/t17-,20+,21+,22-,23?/m1/s1.
What are the key properties of (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 383.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethoxy-9-hydroxy-3-oxido-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 141219547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).