[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C23H25NO6 — CID 126968595

IUPAC[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@@H]2C(=O)CC[C@@]3(OC(C)=O)[C@@H]1C5
InChIInChI=1S/C23H25NO6/c1-4-10-24-11-9-22-19-15-5-6-17(28-13(2)25)20(19)29-21(22)16(27)7-8-23(22,18(24)12-15)30-14(3)26/h4-6,18,21H,1,7-12H2,2-3H3/t18-,21+,22-,23+/m0/s1
InChIKeyHXBIBDFSLORHLJ-OUFMZXHOSA-N
MW411.45 g/mol
LogP2.09
Rot. Bonds4

About [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 126968595) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID126968595
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@@H]2C(=O)CC[C@@]3(OC(C)=O)[C@@H]1C5
InChIInChI=1S/C23H25NO6/c1-4-10-24-11-9-22-19-15-5-6-17(28-13(2)25)20(19)29-21(22)16(27)7-8-23(22,18(24)12-15)30-14(3)26/h4-6,18,21H,1,7-12H2,2-3H3/t18-,21+,22-,23+/m0/s1
InChIKeyHXBIBDFSLORHLJ-OUFMZXHOSA-N
XLogP2.09
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10412061
[(4R,4aS,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate
CID 124837701
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538
(4R,4aS,7aR,12bS)-9-methoxy-4a-(3-phenylpropoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541538
(4R,4aS,7aR,12bS)-4a-hydroxy-3-prop-2-enyl-9-trimethylsilyloxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163323129
(4aS,7aR,12bS)-9-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]ethoxy]-4a-hydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118480163
[(4S,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] undec-10-enoate
CID 98135493
[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] dihydrogen phosphate
CID 10341327
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42631354
(4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59432855
[(4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl hydrogen phosphate
CID 10387449

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 126968595) is [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@@H]2C(=O)CC[C@@]3(OC(C)=O)[C@@H]1C5.
What is the InChIKey of [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is HXBIBDFSLORHLJ-OUFMZXHOSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-10-24-11-9-22-19-15-5-6-17(28-13(2)25)20(19)29-21(22)16(27)7-8-23(22,18(24)12-15)30-14(3)26/h4-6,18,21H,1,7-12H2,2-3H3/t18-,21+,22-,23+/m0/s1.
What are the key properties of [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 411.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 126968595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).