(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C18H23NO2 — CID 146782733

IUPAC(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCc1ccc2c3c1OC1C(O)CC[C@@H]4[C@H](C2)N(C)CCC314
InChIInChI=1S/C18H23NO2/c1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17/h3-4,12-14,17,20H,5-9H2,1-2H3/t12-,13+,14?,17?,18?/m1/s1
InChIKeyRTZKZQBACBWXHB-YAAALAEASA-N
MW285.39 g/mol
LogP2.02
Rot. Bonds

About (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 146782733) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID146782733
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCc1ccc2c3c1OC1C(O)CC[C@@H]4[C@H](C2)N(C)CCC314
InChIInChI=1S/C18H23NO2/c1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17/h3-4,12-14,17,20H,5-9H2,1-2H3/t12-,13+,14?,17?,18?/m1/s1
InChIKeyRTZKZQBACBWXHB-YAAALAEASA-N
XLogP2.02
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
(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
(4R,4aR,7S,12bS)-9-isocyano-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 58936964
(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
[(4S,4aS,7aS,12bR)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 58111562
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
(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,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-(2-aminoethoxy)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 67853950
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 146782733) is (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is Cc1ccc2c3c1OC1C(O)CC[C@@H]4[C@H](C2)N(C)CCC314.
What is the InChIKey of (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is RTZKZQBACBWXHB-YAAALAEASA-N. The full InChI is InChI=1S/C18H23NO2/c1-10-3-4-11-9-13-12-5-6-14(20)17-18(12,7-8-19(13)2)15(11)16(10)21-17/h3-4,12-14,17,20H,5-9H2,1-2H3/t12-,13+,14?,17?,18?/m1/s1.
What are the key properties of (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 285.39 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 146782733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).