(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one

C18H21NO4 — CID 10543348

IUPAC(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one
SMILESCOc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@H]4[C@H](C2)N(C)C(=O)C[C@]341
InChIInChI=1S/C18H21NO4/c1-19-11-7-9-3-6-13(22-2)16-15(9)18(8-14(19)21)10(11)4-5-12(20)17(18)23-16/h3,6,10-12,17,20H,4-5,7-8H2,1-2H3/t10-,11+,12+,17-,18-/m1/s1
InChIKeyWVYWJZYKNTUPED-XRZWVALYSA-N
MW315.37 g/mol
LogP1.25
Rot. Bonds1

About (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one

(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one (PubChem CID 10543348) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one.

Molecular Properties

Compound Name(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one
PubChem CID10543348
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one
SMILESCOc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@H]4[C@H](C2)N(C)C(=O)C[C@]341
InChIInChI=1S/C18H21NO4/c1-19-11-7-9-3-6-13(22-2)16-15(9)18(8-14(19)21)10(11)4-5-12(20)17(18)23-16/h3,6,10-12,17,20H,4-5,7-8H2,1-2H3/t10-,11+,12+,17-,18-/m1/s1
InChIKeyWVYWJZYKNTUPED-XRZWVALYSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
CID 71316147
CID 71316147
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) hydrogen carbonate
CID 58571244
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-acetyloxybenzoic acid
CID 67591997
ethane;9-ethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 161490309
(4S,4aS,7aS,12bR)-9-methoxy-3-methyl-6-phenylselanyl-4,4a,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-2,7-dione
CID 10814120
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one?
The IUPAC name of (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one (CID 10543348) is (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one.
What is the SMILES notation for (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one?
The canonical SMILES for (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one is COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@H]4[C@H](C2)N(C)C(=O)C[C@]341.
What is the InChIKey of (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one?
The InChIKey is WVYWJZYKNTUPED-XRZWVALYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-19-11-7-9-3-6-13(22-2)16-15(9)18(8-14(19)21)10(11)4-5-12(20)17(18)23-16/h3,6,10-12,17,20H,4-5,7-8H2,1-2H3/t10-,11+,12+,17-,18-/m1/s1.
What are the key properties of (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one?
(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one has a molecular weight of 315.37 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one is sourced from PubChem (CID 10543348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).