(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C28H31NO4 — CID 13065552

IUPAC(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C(C(=O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C28H31NO4/c1-29-14-13-28-20-16-19(22(30)10-6-9-17-7-4-3-5-8-17)25(31)27(28)33-26-23(32-2)12-11-18(24(26)28)15-21(20)29/h3-5,7-8,11-12,19-21,27H,6,9-10,13-16H2,1-2H3/t19?,20-,21+,27-,28-/m0/s1
InChIKeyYDNZQCQPWKXWKI-SBXUIJFXSA-N
MW445.56 g/mol
LogP3.75
Rot. Bonds6

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

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 13065552) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID13065552
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)C(C(=O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C28H31NO4/c1-29-14-13-28-20-16-19(22(30)10-6-9-17-7-4-3-5-8-17)25(31)27(28)33-26-23(32-2)12-11-18(24(26)28)15-21(20)29/h3-5,7-8,11-12,19-21,27H,6,9-10,13-16H2,1-2H3/t19?,20-,21+,27-,28-/m0/s1
InChIKeyYDNZQCQPWKXWKI-SBXUIJFXSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

6-hexanoyl-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13065595
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4R,4aR,6R,7aR,12bS)-9-methoxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10762926
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 10525926
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 13065552) is (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1O[C@H]1C(=O)C(C(=O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is YDNZQCQPWKXWKI-SBXUIJFXSA-N. The full InChI is InChI=1S/C28H31NO4/c1-29-14-13-28-20-16-19(22(30)10-6-9-17-7-4-3-5-8-17)25(31)27(28)33-26-23(32-2)12-11-18(24(26)28)15-21(20)29/h3-5,7-8,11-12,19-21,27H,6,9-10,13-16H2,1-2H3/t19?,20-,21+,27-,28-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 445.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-6-(4-phenylbutanoyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 13065552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).