7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium

C19H24NO2Y- — CID 59167313

IUPAC7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium
SMILESCCC1CCC2(C)C3Cc4ccc(O)c5c4C2(CC[N-]3)C1O5.[Y]
InChIInChI=1S/C19H24NO2.Y/c1-3-11-6-7-18(2)14-10-12-4-5-13(21)16-15(12)19(18,8-9-20-14)17(11)22-16;/h4-5,11,14,17,21H,3,6-10H2,1-2H3;/q-1;
InChIKeyQBDFFPVYIPSEIW-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.92
Rot. Bonds1

About 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium

7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium (PubChem CID 59167313) has the molecular formula C19H24NO2Y- and a molecular weight of 387.31 g/mol. Its IUPAC name is 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium.

Molecular Properties

Compound Name7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium
PubChem CID59167313
Molecular FormulaC19H24NO2Y-
Molecular Weight387.31 g/mol
Exact Mass387.09
IUPAC Name7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium
SMILESCCC1CCC2(C)C3Cc4ccc(O)c5c4C2(CC[N-]3)C1O5.[Y]
InChIInChI=1S/C19H24NO2.Y/c1-3-11-6-7-18(2)14-10-12-4-5-13(21)16-15(12)19(18,8-9-20-14)17(11)22-16;/h4-5,11,14,17,21H,3,6-10H2,1-2H3;/q-1;
InChIKeyQBDFFPVYIPSEIW-UHFFFAOYSA-N
XLogP3.92
TPSA43.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-ethyl-4a-methyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 59167314
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(imidazol-1-ylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69226683
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(1R,2S,5R,6R,14S)-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-triene-2,5,11-triol
CID 90169343

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium?
The IUPAC name of 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium (CID 59167313) is 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium.
What is the SMILES notation for 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium?
The canonical SMILES for 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium is CCC1CCC2(C)C3Cc4ccc(O)c5c4C2(CC[N-]3)C1O5.[Y].
What is the InChIKey of 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium?
The InChIKey is QBDFFPVYIPSEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO2.Y/c1-3-11-6-7-18(2)14-10-12-4-5-13(21)16-15(12)19(18,8-9-20-14)17(11)22-16;/h4-5,11,14,17,21H,3,6-10H2,1-2H3;/q-1;.
What are the key properties of 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium?
7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium has a molecular weight of 387.31 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-id-9-ol;yttrium is sourced from PubChem (CID 59167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).