[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol

C20H23NO4 — CID 98105679

IUPAC[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
SMILESCOC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@]1(CO)O5
InChIInChI=1S/C20H23NO4/c1-21-9-8-19-13-5-7-16(24-3)20(19,11-22)25-18-15(23-2)6-4-12(17(18)19)10-14(13)21/h4-7,14,22H,8-11H2,1-3H3/t14-,19-,20+/m0/s1
InChIKeyMBCREQDZNVPNRN-PNHOKKKMSA-N
MW341.41 g/mol
LogP1.79
Rot. Bonds3

About [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol

[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol (PubChem CID 98105679) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol.

Molecular Properties

Compound Name[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
PubChem CID98105679
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
SMILESCOC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@]1(CO)O5
InChIInChI=1S/C20H23NO4/c1-21-9-8-19-13-5-7-16(24-3)20(19,11-22)25-18-15(23-2)6-4-12(17(18)19)10-14(13)21/h4-7,14,22H,8-11H2,1-3H3/t14-,19-,20+/m0/s1
InChIKeyMBCREQDZNVPNRN-PNHOKKKMSA-N
XLogP1.79
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol with MolForge

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Related Compounds

(7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl)methanol
CID 90391040
methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
CID 124902229
[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 124902035
[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 98105596
[(4R,6S,7S,7aS,12bS)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124902189
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
CID 98105704
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239

Frequently Asked Questions

What is the IUPAC name of [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol?
The IUPAC name of [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol (CID 98105679) is [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol.
What is the SMILES notation for [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol?
The canonical SMILES for [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol is COC1=CC=C2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@]1(CO)O5.
What is the InChIKey of [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol?
The InChIKey is MBCREQDZNVPNRN-PNHOKKKMSA-N. The full InChI is InChI=1S/C20H23NO4/c1-21-9-8-19-13-5-7-16(24-3)20(19,11-22)25-18-15(23-2)6-4-12(17(18)19)10-14(13)21/h4-7,14,22H,8-11H2,1-3H3/t14-,19-,20+/m0/s1.
What are the key properties of [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol?
[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol has a molecular weight of 341.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol is sourced from PubChem (CID 98105679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).