(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C21H28N2O4 — CID 69301001

IUPAC(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESC=CCN1CC[C@]23c4c5ccc(OCOC)c4O[C@H]2[C@H](N)CCC3(O)[C@H]1C5
InChIInChI=1S/C21H28N2O4/c1-3-9-23-10-8-20-17-13-4-5-15(26-12-25-2)18(17)27-19(20)14(22)6-7-21(20,24)16(23)11-13/h3-5,14,16,19,24H,1,6-12,22H2,2H3/t14-,16-,19+,20+,21?/m1/s1
InChIKeyLQHXGAMPWYCXAA-RXNKJGSKSA-N
MW372.47 g/mol
LogP1.34
Rot. Bonds5

About (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 69301001) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID69301001
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESC=CCN1CC[C@]23c4c5ccc(OCOC)c4O[C@H]2[C@H](N)CCC3(O)[C@H]1C5
InChIInChI=1S/C21H28N2O4/c1-3-9-23-10-8-20-17-13-4-5-15(26-12-25-2)18(17)27-19(20)14(22)6-7-21(20,24)16(23)11-13/h3-5,14,16,19,24H,1,6-12,22H2,2H3/t14-,16-,19+,20+,21?/m1/s1
InChIKeyLQHXGAMPWYCXAA-RXNKJGSKSA-N
XLogP1.34
TPSA77.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol with MolForge

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Related Compounds

(4R,4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 155933339
(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
(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
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
CID 161381591
CID 161381591
(4R,4aS,7R,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 46872853
(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
(4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,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;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane
CID 158191869
(2R,3S,4S,5S,6S)-6-[[(4R,4aS,7R,7aR,12bS)-4a,7-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124545050
N-[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-1-[2-(2-methylpropyl)phenyl]methanesulfonamide
CID 70217846

Frequently Asked Questions

What is the IUPAC name of (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 69301001) is (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is C=CCN1CC[C@]23c4c5ccc(OCOC)c4O[C@H]2[C@H](N)CCC3(O)[C@H]1C5.
What is the InChIKey of (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is LQHXGAMPWYCXAA-RXNKJGSKSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-9-23-10-8-20-17-13-4-5-15(26-12-25-2)18(17)27-19(20)14(22)6-7-21(20,24)16(23)11-13/h3-5,14,16,19,24H,1,6-12,22H2,2H3/t14-,16-,19+,20+,21?/m1/s1.
What are the key properties of (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
(4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 372.47 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,7aR,12bS)-7-amino-9-(methoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 69301001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).