(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C20H27NO4 — CID 70907540

IUPAC(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C20H27NO4/c1-3-24-14-6-7-20(23)15-10-12-4-5-13(11-22)17-16(12)19(20,18(14)25-17)8-9-21(15)2/h4-5,14-15,18,22-23H,3,6-11H2,1-2H3/t14-,15?,18-,19-,20+/m0/s1
InChIKeyXCLFQUVCDPLKEF-WICKCUDESA-N
MW345.44 g/mol
LogP1.37
Rot. Bonds3

About (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 70907540) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID70907540
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCCO[C@H]1CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C20H27NO4/c1-3-24-14-6-7-20(23)15-10-12-4-5-13(11-22)17-16(12)19(20,18(14)25-17)8-9-21(15)2/h4-5,14-15,18,22-23H,3,6-11H2,1-2H3/t14-,15?,18-,19-,20+/m0/s1
InChIKeyXCLFQUVCDPLKEF-WICKCUDESA-N
XLogP1.37
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-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

(4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 154732844
(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70930233
(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
(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
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol;hydrochloride
CID 91758321
(4R,4aS,12bS)-4a,5-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 160675386
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 59200819
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-(N-methylanilino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 10201389

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 70907540) is (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is CCO[C@H]1CC[C@@]2(O)C3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is XCLFQUVCDPLKEF-WICKCUDESA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-14-6-7-20(23)15-10-12-4-5-13(11-22)17-16(12)19(20,18(14)25-17)8-9-21(15)2/h4-5,14-15,18,22-23H,3,6-11H2,1-2H3/t14-,15?,18-,19-,20+/m0/s1.
What are the key properties of (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
(4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 345.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR,12bS)-7-ethoxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 70907540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).