(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide

C26H30N2O6 — CID 11993742

IUPAC(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide
SMILESCC(=O)Nc1ccc(O)cc1.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C18H21NO4.C8H9NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,13,16,21H,5-9H2,1-2H3;2-5,11H,1H3,(H,9,10)/t13-,16+,17+,18-;/m1./s1
InChIKeyRJEIGSKSSKIIHG-RKXJKUSZSA-N
MW466.53 g/mol
LogP2.40
Rot. Bonds2

About (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide (PubChem CID 11993742) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide
PubChem CID11993742
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide
SMILESCC(=O)Nc1ccc(O)cc1.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C18H21NO4.C8H9NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,13,16,21H,5-9H2,1-2H3;2-5,11H,1H3,(H,9,10)/t13-,16+,17+,18-;/m1./s1
InChIKeyRJEIGSKSSKIIHG-RKXJKUSZSA-N
XLogP2.40
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide?
The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide (CID 11993742) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide is CC(=O)Nc1ccc(O)cc1.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide?
The InChIKey is RJEIGSKSSKIIHG-RKXJKUSZSA-N. The full InChI is InChI=1S/C18H21NO4.C8H9NO2/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-6(10)9-7-2-4-8(11)5-3-7/h3-4,13,16,21H,5-9H2,1-2H3;2-5,11H,1H3,(H,9,10)/t13-,16+,17+,18-;/m1./s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide?
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide has a molecular weight of 466.53 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 11993742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).