(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

C28H31NO5 — CID 140529386

IUPAC(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
SMILESO=C1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC2CC2)[C@H]1O5
InChIInChI=1S/C28H31NO5/c30-21-9-8-20-16-23-28(33-17-19-4-2-1-3-5-19)12-10-22(31)26-27(28,24(20)25(21)34-26)13-15-29(23,32)14-11-18-6-7-18/h1-5,8-9,18,23,26,30H,6-7,10-17H2/t23-,26+,27+,28-,29?/m1/s1
InChIKeyAAYFNGAKGXRNTC-YFXAWBRNSA-N
MW461.56 g/mol
LogP4.15
Rot. Bonds6

About (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

(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 (PubChem CID 140529386) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140529386
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(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
SMILESO=C1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC2CC2)[C@H]1O5
InChIInChI=1S/C28H31NO5/c30-21-9-8-20-16-23-28(33-17-19-4-2-1-3-5-19)12-10-22(31)26-27(28,24(20)25(21)34-26)13-15-29(23,32)14-11-18-6-7-18/h1-5,8-9,18,23,26,30H,6-7,10-17H2/t23-,26+,27+,28-,29?/m1/s1
InChIKeyAAYFNGAKGXRNTC-YFXAWBRNSA-N
XLogP4.15
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.15
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-(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 with MolForge

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Related Compounds

(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
(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
(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
(3R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 10326363
(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 11773726
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@@]2(OCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC2CC2)[C@H]1O5.
What is the InChIKey of (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?
The InChIKey is AAYFNGAKGXRNTC-YFXAWBRNSA-N. The full InChI is InChI=1S/C28H31NO5/c30-21-9-8-20-16-23-28(33-17-19-4-2-1-3-5-19)12-10-22(31)26-27(28,24(20)25(21)34-26)13-15-29(23,32)14-11-18-6-7-18/h1-5,8-9,18,23,26,30H,6-7,10-17H2/t23-,26+,27+,28-,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.56 g/mol, XLogP of 4.15, 6 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-(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 is sourced from PubChem (CID 140529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).