(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

C20H25NO6 — CID 25032502

IUPAC(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
SMILESCC(O)C(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO3.C3H6O3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2(4)3(5)6/h2-5,10-11,13,16,19-20H,6-8H2,1H3;2,4H,1H3,(H,5,6)/t10-,11+,13-,16-,17-;/m0./s1
InChIKeyRSMAIGNNANZTLL-VYKNHSEDSA-N
MW375.42 g/mol
LogP0.65
Rot. Bonds1

About (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

(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 (PubChem CID 25032502) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25032502
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(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
SMILESCC(O)C(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO3.C3H6O3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2(4)3(5)6/h2-5,10-11,13,16,19-20H,6-8H2,1H3;2,4H,1H3,(H,5,6)/t10-,11+,13-,16-,17-;/m0./s1
InChIKeyRSMAIGNNANZTLL-VYKNHSEDSA-N
XLogP0.65
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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;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
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
(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-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
CID 11627926
(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,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
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
CID 67671175

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)C(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is RSMAIGNNANZTLL-VYKNHSEDSA-N. The full InChI is InChI=1S/C17H19NO3.C3H6O3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-2(4)3(5)6/h2-5,10-11,13,16,19-20H,6-8H2,1H3;2,4H,1H3,(H,5,6)/t10-,11+,13-,16-,17-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 375.42 g/mol, XLogP of 0.65, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25032502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).