methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate

C24H31NO6 — CID 70301119

IUPACmethyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate
SMILESCCC(O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCOC)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC
InChIInChI=1S/C24H31NO6/c1-5-17(23(26)28-4)30-19-9-7-15-16-12-14-6-8-18(29-13-27-3)21-20(14)24(15,22(19)31-21)10-11-25(16)2/h6-9,15-17,19,22H,5,10-13H2,1-4H3/t15-,16+,17?,19-,22-,24-/m0/s1
InChIKeyJYLVEODLKCVYPR-CEJTUERFSA-N
MW429.51 g/mol
LogP2.45
Rot. Bonds7

About methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate

methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate (PubChem CID 70301119) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate
PubChem CID70301119
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Namemethyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate
SMILESCCC(O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCOC)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC
InChIInChI=1S/C24H31NO6/c1-5-17(23(26)28-4)30-19-9-7-15-16-12-14-6-8-18(29-13-27-3)21-20(14)24(15,22(19)31-21)10-11-25(16)2/h6-9,15-17,19,22H,5,10-13H2,1-4H3/t15-,16+,17?,19-,22-,24-/m0/s1
InChIKeyJYLVEODLKCVYPR-CEJTUERFSA-N
XLogP2.45
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 15382175
[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
CID 57102172
4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate
CID 67605069
methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]pyridine-4-carboxylate
CID 70304452
(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-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hydrogen sulfate
CID 50940754
(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 70304162
[(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate?
The IUPAC name of methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate (CID 70301119) is methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate.
What is the SMILES notation for methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate?
The canonical SMILES for methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate is CCC(O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(OCOC)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC.
What is the InChIKey of methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate?
The InChIKey is JYLVEODLKCVYPR-CEJTUERFSA-N. The full InChI is InChI=1S/C24H31NO6/c1-5-17(23(26)28-4)30-19-9-7-15-16-12-14-6-8-18(29-13-27-3)21-20(14)24(15,22(19)31-21)10-11-25(16)2/h6-9,15-17,19,22H,5,10-13H2,1-4H3/t15-,16+,17?,19-,22-,24-/m0/s1.
What are the key properties of methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate?
methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate has a molecular weight of 429.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butanoate is sourced from PubChem (CID 70301119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).