(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C16H19NO2 — CID 129386680

IUPAC(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESO[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C16H19NO2/c18-12-5-4-10-11-8-9-2-1-3-13-14(9)16(10,6-7-17-11)15(12)19-13/h1-3,10-12,15,17-18H,4-8H2/t10-,11+,12+,15-,16-/m0/s1
InChIKeyNTUQLFBJRFRUIN-GNZOJXKOSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds

About (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 129386680) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID129386680
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESO[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C16H19NO2/c18-12-5-4-10-11-8-9-2-1-3-13-14(9)16(10,6-7-17-11)15(12)19-13/h1-3,10-12,15,17-18H,4-8H2/t10-,11+,12+,15-,16-/m0/s1
InChIKeyNTUQLFBJRFRUIN-GNZOJXKOSA-N
XLogP1.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Related Compounds

(4R,4aR,6S,7aS,12bS)-6-methyl-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 70598159
(4R,4aR,12bS)-6-(cyclopropylmethyl)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 90011047
N-[(7S,7aR)-9-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 71175479
(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;hydrochloride
CID 21124389
(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 118081120
(4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;iodomethane
CID 70348776
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 140650928
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10244840
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 129386680) is (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is O[C@@H]1CC[C@H]2[C@H]3Cc4cccc5c4[C@@]2(CCN3)[C@H]1O5.
What is the InChIKey of (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is NTUQLFBJRFRUIN-GNZOJXKOSA-N. The full InChI is InChI=1S/C16H19NO2/c18-12-5-4-10-11-8-9-2-1-3-13-14(9)16(10,6-7-17-11)15(12)19-13/h1-3,10-12,15,17-18H,4-8H2/t10-,11+,12+,15-,16-/m0/s1.
What are the key properties of (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 257.33 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7R,7aR,12bS)-1,2,3,4,4a,5,6,7,7a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 129386680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).