(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione

C18H19NO4 — CID 51040493

IUPAC(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2=O)N(C)CC[C@]314
InChIInChI=1S/C18H19NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3,6,10,14,17H,4-5,7-8H2,1-2H3/t10-,14-,17-,18-/m0/s1
InChIKeyIRTQWFWDTXKMEK-NDKIQJDHSA-N
MW313.35 g/mol
LogP1.57
Rot. Bonds1

About (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione

(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione (PubChem CID 51040493) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione.

Molecular Properties

Compound Name(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
PubChem CID51040493
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2=O)N(C)CC[C@]314
InChIInChI=1S/C18H19NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3,6,10,14,17H,4-5,7-8H2,1-2H3/t10-,14-,17-,18-/m0/s1
InChIKeyIRTQWFWDTXKMEK-NDKIQJDHSA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione with MolForge

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Related Compounds

(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 67076419
(4S,4aS,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 98457647
zinc bis((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 11671941
(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;dihydrate;hydrochloride
CID 138455078
(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;methylcarbamic acid
CID 162032113
(4S,7aR,12bS)-5-hydroxy-7,9-dimethoxy-3-methyl-1,2,4,4a,5,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
CID 172922557
(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,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 117065091
(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;(2S,3S)-2-amino-3-methylpentanoic acid
CID 131726793

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione?
The IUPAC name of (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione (CID 51040493) is (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione.
What is the SMILES notation for (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione?
The canonical SMILES for (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione is COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2=O)N(C)CC[C@]314.
What is the InChIKey of (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione?
The InChIKey is IRTQWFWDTXKMEK-NDKIQJDHSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3,6,10,14,17H,4-5,7-8H2,1-2H3/t10-,14-,17-,18-/m0/s1.
What are the key properties of (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione?
(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione has a molecular weight of 313.35 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione is sourced from PubChem (CID 51040493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).