(3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

C28H31ClINO4 — CID 68539165

IUPAC(3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
SMILESC[N@+]1(CC2CC2)CC[C@]23c4c5c(OCc6ccc(Cl)cc6)cc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.[I-]
InChIInChI=1S/C28H30ClNO4.HI/c1-30(14-16-2-3-16)11-10-28-20-8-9-22(31)27(28)34-26-23(32)13-24(19(25(26)28)12-21(20)30)33-15-17-4-6-18(29)7-5-17;/h4-7,13,16,20-21,27H,2-3,8-12,14-15H2,1H3;1H/t20-,21+,27-,28-,30+;/m0./s1
InChIKeyRJOVTXRMVVARHD-FJFQATKBSA-N
MW607.92 g/mol
LogP1.79
Rot. Bonds5

About (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

(3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (PubChem CID 68539165) has the molecular formula C28H31ClINO4 and a molecular weight of 607.92 g/mol. Its IUPAC name is (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.

Molecular Properties

Compound Name(3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
PubChem CID68539165
Molecular FormulaC28H31ClINO4
Molecular Weight607.92 g/mol
Exact Mass607.10
IUPAC Name(3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
SMILESC[N@+]1(CC2CC2)CC[C@]23c4c5c(OCc6ccc(Cl)cc6)cc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.[I-]
InChIInChI=1S/C28H30ClNO4.HI/c1-30(14-16-2-3-16)11-10-28-20-8-9-22(31)27(28)34-26-23(32)13-24(19(25(26)28)12-21(20)30)33-15-17-4-6-18(29)7-5-17;/h4-7,13,16,20-21,27H,2-3,8-12,14-15H2,1H3;1H/t20-,21+,27-,28-,30+;/m0./s1
InChIKeyRJOVTXRMVVARHD-FJFQATKBSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.92
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide with MolForge

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Related Compounds

(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,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68538309
(4R,4aS,12bS)-9-methoxy-3,3-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917445
(4R,4aR,7aR,12bS)-9-hydroxy-11-methyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 174477423
(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
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380468
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
(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
[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride
CID 25231880
(4R,4aS,12bS)-4a-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539274
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427273

Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
The IUPAC name of (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (CID 68539165) is (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.
What is the SMILES notation for (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
The canonical SMILES for (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is C[N@+]1(CC2CC2)CC[C@]23c4c5c(OCc6ccc(Cl)cc6)cc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5.[I-].
What is the InChIKey of (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
The InChIKey is RJOVTXRMVVARHD-FJFQATKBSA-N. The full InChI is InChI=1S/C28H30ClNO4.HI/c1-30(14-16-2-3-16)11-10-28-20-8-9-22(31)27(28)34-26-23(32)13-24(19(25(26)28)12-21(20)30)33-15-17-4-6-18(29)7-5-17;/h4-7,13,16,20-21,27H,2-3,8-12,14-15H2,1H3;1H/t20-,21+,27-,28-,30+;/m0./s1.
What are the key properties of (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
(3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide has a molecular weight of 607.92 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,7aR,12bS)-11-[(4-chlorophenyl)methoxy]-3-(cyclopropylmethyl)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is sourced from PubChem (CID 68539165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).