(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

C28H33NO4 — CID 68541182

IUPAC(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
SMILESCCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIInChI=1S/C28H33NO4/c1-3-29-16-15-27-24-20-11-12-21(30)25(24)33-26(27,2)23(31)13-14-28(27,22(29)18-20)32-17-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,22,30H,3,7,10,13-18H2,1-2H3/t22-,26+,27+,28-/m1/s1
InChIKeyCHOXGHQWJWZACC-CSZVXOJQSA-N
MW447.58 g/mol
LogP4.18
Rot. Bonds6

About (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

(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 (PubChem CID 68541182) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68541182
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name(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
SMILESCCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIInChI=1S/C28H33NO4/c1-3-29-16-15-27-24-20-11-12-21(30)25(24)33-26(27,2)23(31)13-14-28(27,22(29)18-20)32-17-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,22,30H,3,7,10,13-18H2,1-2H3/t22-,26+,27+,28-/m1/s1
InChIKeyCHOXGHQWJWZACC-CSZVXOJQSA-N
XLogP4.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-(3-phenylpropoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10368193
(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,7aR,12bR)-4a-ethoxy-9-methoxy-7a-methyl-3-(2-phenylethyl)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69040721
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-propoxy-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69036845
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(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)-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
(1R,2S,13R)-22-(cyclopropylmethyl)-2-ethoxy-13-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 10434211
(1R,2S,13R,21R)-22-(cyclobutylmethyl)-2-ethoxy-13-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 10907313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is CHOXGHQWJWZACC-CSZVXOJQSA-N. The full InChI is InChI=1S/C28H33NO4/c1-3-29-16-15-27-24-20-11-12-21(30)25(24)33-26(27,2)23(31)13-14-28(27,22(29)18-20)32-17-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,22,30H,3,7,10,13-18H2,1-2H3/t22-,26+,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.58 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68541182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).