ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate

C24H28N2O7 — CID 20638310

IUPACethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C24H28N2O7/c1-4-30-19(28)12-25-23(29)32-18-8-6-15-16-11-14-5-7-17(31-13(2)27)21-20(14)24(15,22(18)33-21)9-10-26(16)3/h5-8,15-16,18,22H,4,9-12H2,1-3H3,(H,25,29)/t15-,16+,18-,22?,24-/m0/s1
InChIKeyWDWJXBDEKAGKMR-FWCIXIRRSA-N
MW456.50 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate

ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate (PubChem CID 20638310) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate
PubChem CID20638310
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Nameethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C24H28N2O7/c1-4-30-19(28)12-25-23(29)32-18-8-6-15-16-11-14-5-7-17(31-13(2)27)21-20(14)24(15,22(18)33-21)9-10-26(16)3/h5-8,15-16,18,22H,4,9-12H2,1-3H3,(H,25,29)/t15-,16+,18-,22?,24-/m0/s1
InChIKeyWDWJXBDEKAGKMR-FWCIXIRRSA-N
XLogP1.71
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate with MolForge

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Related Compounds

ethyl 3-[[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 56997467
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;ethyl acetate;hexane
CID 69400587
5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
CID 20638298
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
(3-methyl-9-propanoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) propanoate
CID 622761
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(4-chlorophenyl)acetate
CID 15384848
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
bis([(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate);2-oxo-2-prop-2-enoxyacetic acid
CID 67874456
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate (CID 20638310) is ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate is CCOC(=O)CNC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)C1O5.
What is the InChIKey of ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate?
The InChIKey is WDWJXBDEKAGKMR-FWCIXIRRSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-4-30-19(28)12-25-23(29)32-18-8-6-15-16-11-14-5-7-17(31-13(2)27)21-20(14)24(15,22(18)33-21)9-10-26(16)3/h5-8,15-16,18,22H,4,9-12H2,1-3H3,(H,25,29)/t15-,16+,18-,22?,24-/m0/s1.
What are the key properties of ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate?
ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate has a molecular weight of 456.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate is sourced from PubChem (CID 20638310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).