(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C19H23NO3 — CID 71108305

IUPAC(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCOC1=CC(C)C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H23NO3/c1-10-8-14(22-3)18-19-6-7-20(2)12(15(10)19)9-11-4-5-13(21)17(23-18)16(11)19/h4-5,8,10,12,15,18,21H,6-7,9H2,1-3H3/t10?,12-,15?,18+,19+/m1/s1
InChIKeyZVCNJJNWRWIERH-GKAIAHNJSA-N
MW313.40 g/mol
LogP2.45
Rot. Bonds1

About (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 71108305) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID71108305
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCOC1=CC(C)C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H23NO3/c1-10-8-14(22-3)18-19-6-7-20(2)12(15(10)19)9-11-4-5-13(21)17(23-18)16(11)19/h4-5,8,10,12,15,18,21H,6-7,9H2,1-3H3/t10?,12-,15?,18+,19+/m1/s1
InChIKeyZVCNJJNWRWIERH-GKAIAHNJSA-N
XLogP2.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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Related Compounds

(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58589519
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,4aR,5R,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol
CID 5486609
(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54478999
(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4R,4aR,7aR,12bS)-9-hydroxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13020741
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
(4R,4aR,7E,12bS)-7-hydroxyimino-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 177411182

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 71108305) is (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is COC1=CC(C)C2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is ZVCNJJNWRWIERH-GKAIAHNJSA-N. The full InChI is InChI=1S/C19H23NO3/c1-10-8-14(22-3)18-19-6-7-20(2)12(15(10)19)9-11-4-5-13(21)17(23-18)16(11)19/h4-5,8,10,12,15,18,21H,6-7,9H2,1-3H3/t10?,12-,15?,18+,19+/m1/s1.
What are the key properties of (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 313.40 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 71108305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).