(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

C21H25NO5 — CID 87582338

IUPAC(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
SMILESCO[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C21H25NO5/c1-26-21-7-6-15(24)19-20(21)8-9-22(25,11-12-2-3-12)16(21)10-13-4-5-14(23)18(27-19)17(13)20/h4-5,12,16,19,23H,2-3,6-11H2,1H3/t16-,19?,20+,21-,22?/m1/s1
InChIKeyHROCFOLHLKYQAN-BKDZPPKTSA-N
MW371.43 g/mol
LogP2.19
Rot. Bonds3

About (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

(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 (PubChem CID 87582338) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87582338
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(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
SMILESCO[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5
InChIInChI=1S/C21H25NO5/c1-26-21-7-6-15(24)19-20(21)8-9-22(25,11-12-2-3-12)16(21)10-13-4-5-14(23)18(27-19)17(13)20/h4-5,12,16,19,23H,2-3,6-11H2,1H3/t16-,19?,20+,21-,22?/m1/s1
InChIKeyHROCFOLHLKYQAN-BKDZPPKTSA-N
XLogP2.19
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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,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
(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-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
(4R,4aS,7aR,12bS)-3-(2-cyclopropylethyl)-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 140529386
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
(3R,4R,4aS,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 86600289
(3S,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 10460149
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
(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 123925993

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12CCC(=O)C3Oc4c(O)ccc5c4[C@@]31CC[N+]([O-])(CC1CC1)[C@@H]2C5.
What is the InChIKey of (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?
The InChIKey is HROCFOLHLKYQAN-BKDZPPKTSA-N. The full InChI is InChI=1S/C21H25NO5/c1-26-21-7-6-15(24)19-20(21)8-9-22(25,11-12-2-3-12)16(21)10-13-4-5-14(23)18(27-19)17(13)20/h4-5,12,16,19,23H,2-3,6-11H2,1H3/t16-,19?,20+,21-,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).