(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

C29H36INO4 — CID 86600283

IUPAC(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
SMILESCCCCO[C@@]12CCC(=O)[C@]3(Cc4ccccc4)Oc4c(O)ccc5c4[C@@]31CC[N+](C)(C)[C@@H]2C5.[I-]
InChIInChI=1S/C29H35NO4.HI/c1-4-5-17-33-28-14-13-24(32)29(19-20-9-7-6-8-10-20)27(28)15-16-30(2,3)23(28)18-21-11-12-22(31)26(34-29)25(21)27;/h6-12,23H,4-5,13-19H2,1-3H3;1H/t23-,27-,28-,29+;/m1./s1
InChIKeyOIMTXHNTCNUMHR-BYORIIFBSA-N
MW589.51 g/mol
LogP1.33
Rot. Bonds6

About (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide

(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (PubChem CID 86600283) has the molecular formula C29H36INO4 and a molecular weight of 589.51 g/mol. Its IUPAC name is (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.

Molecular Properties

Compound Name(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
PubChem CID86600283
Molecular FormulaC29H36INO4
Molecular Weight589.51 g/mol
Exact Mass589.17
IUPAC Name(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
SMILESCCCCO[C@@]12CCC(=O)[C@]3(Cc4ccccc4)Oc4c(O)ccc5c4[C@@]31CC[N+](C)(C)[C@@H]2C5.[I-]
InChIInChI=1S/C29H35NO4.HI/c1-4-5-17-33-28-14-13-24(32)29(19-20-9-7-6-8-10-20)27(28)15-16-30(2,3)23(28)18-21-11-12-22(31)26(34-29)25(21)27;/h6-12,23H,4-5,13-19H2,1-3H3;1H/t23-,27-,28-,29+;/m1./s1
InChIKeyOIMTXHNTCNUMHR-BYORIIFBSA-N
XLogP1.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.51
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide with MolForge

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Launch Full Analysis

Related Compounds

(4aS,7aR,12bR)-7a-benzyl-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10453946
(4R,4aS,7aR,12bR)-3-ethyl-9-hydroxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541182
(4R,4aR,7aR,12bS)-7a-benzyl-11-butoxy-9-hydroxy-3,3-dimethyl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 68535800
(4R,4aS,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541581
(4R,4aS,7aR,12bR)-9-hydroxy-3,7a-dimethyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 68541575
(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-ethyl-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68537497
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130291614
(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
(4R,4aS,7aR,12bS)-4a-butoxy-3-(cyclopropylmethyl)-9-hydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68536042

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
The IUPAC name of (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide (CID 86600283) is (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide.
What is the SMILES notation for (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
The canonical SMILES for (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is CCCCO[C@@]12CCC(=O)[C@]3(Cc4ccccc4)Oc4c(O)ccc5c4[C@@]31CC[N+](C)(C)[C@@H]2C5.[I-].
What is the InChIKey of (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
The InChIKey is OIMTXHNTCNUMHR-BYORIIFBSA-N. The full InChI is InChI=1S/C29H35NO4.HI/c1-4-5-17-33-28-14-13-24(32)29(19-20-9-7-6-8-10-20)27(28)15-16-30(2,3)23(28)18-21-11-12-22(31)26(34-29)25(21)27;/h6-12,23H,4-5,13-19H2,1-3H3;1H/t23-,27-,28-,29+;/m1./s1.
What are the key properties of (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide?
(4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide has a molecular weight of 589.51 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bR)-7a-benzyl-4a-butoxy-9-hydroxy-3,3-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide is sourced from PubChem (CID 86600283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).