(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

C19H21NO5 — CID 172922557

IUPAC(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
SMILESCOC1=CC(O)C2[C@H]3C(=O)c4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H21NO5/c1-20-7-6-19-13-9-4-5-11(23-2)17(13)25-18(19)12(24-3)8-10(21)14(19)15(20)16(9)22/h4-5,8,10,14-15,18,21H,6-7H2,1-3H3/t10?,14?,15-,18-,19+/m0/s1
InChIKeyYLFARCBNKWHHAD-ISOIWVPMSA-N
MW343.38 g/mol
LogP1.12
Rot. Bonds2

About (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

(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 (PubChem CID 172922557) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172922557
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(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
SMILESCOC1=CC(O)C2[C@H]3C(=O)c4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C19H21NO5/c1-20-7-6-19-13-9-4-5-11(23-2)17(13)25-18(19)12(24-3)8-10(21)14(19)15(20)16(9)22/h4-5,8,10,14-15,18,21H,6-7H2,1-3H3/t10?,14?,15-,18-,19+/m0/s1
InChIKeyYLFARCBNKWHHAD-ISOIWVPMSA-N
XLogP1.12
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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,4aR,7S,7aS,12bR)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
CID 124936719
(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
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(4R,4aR,12bS)-5-ethyl-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57228519
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(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
(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
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 129141483
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC(O)C2[C@H]3C(=O)c4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (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?
The InChIKey is YLFARCBNKWHHAD-ISOIWVPMSA-N. The full InChI is InChI=1S/C19H21NO5/c1-20-7-6-19-13-9-4-5-11(23-2)17(13)25-18(19)12(24-3)8-10(21)14(19)15(20)16(9)22/h4-5,8,10,14-15,18,21H,6-7H2,1-3H3/t10?,14?,15-,18-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.38 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172922557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).