(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid

C24H25NO5 — CID 131884488

IUPAC(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5.O=C(O)c1ccccc1O
InChIInChI=1S/C17H19NO2.C7H6O3/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18;8-6-4-2-1-3-5(6)7(9)10/h2-3,5-6,11-12,14,19H,4,7-9H2,1H3;1-4,8H,(H,9,10)/t11-,12+,14-,17+;/m0./s1
InChIKeyQLUZKSCCXKTZPV-OJSAFBOZSA-N
MW407.47 g/mol
LogP3.32
Rot. Bonds1

About (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid

(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid (PubChem CID 131884488) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid.

Molecular Properties

Compound Name(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid
PubChem CID131884488
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5.O=C(O)c1ccccc1O
InChIInChI=1S/C17H19NO2.C7H6O3/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18;8-6-4-2-1-3-5(6)7(9)10/h2-3,5-6,11-12,14,19H,4,7-9H2,1H3;1-4,8H,(H,9,10)/t11-,12+,14-,17+;/m0./s1
InChIKeyQLUZKSCCXKTZPV-OJSAFBOZSA-N
XLogP3.32
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-hydroxybenzoic acid
CID 68657332
(4R,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118569030
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-hydroxypropanoic acid
CID 25032502
2-[(7R,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione
CID 126491328
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 67797563
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
CID 150327934

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid?
The IUPAC name of (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid (CID 131884488) is (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid.
What is the SMILES notation for (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid?
The canonical SMILES for (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CC=C[C@H]3[C@H]1C5.O=C(O)c1ccccc1O.
What is the InChIKey of (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid?
The InChIKey is QLUZKSCCXKTZPV-OJSAFBOZSA-N. The full InChI is InChI=1S/C17H19NO2.C7H6O3/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18;8-6-4-2-1-3-5(6)7(9)10/h2-3,5-6,11-12,14,19H,4,7-9H2,1H3;1-4,8H,(H,9,10)/t11-,12+,14-,17+;/m0./s1.
What are the key properties of (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid?
(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aS,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;2-hydroxybenzoic acid is sourced from PubChem (CID 131884488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).