(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol

C17H19NO4 — CID 18647916

IUPAC(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
SMILESCN1CC[C@]23c4c5c(O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO4/c1-18-5-4-17-9-2-3-11(19)16(17)22-15-13(21)7-12(20)8(14(15)17)6-10(9)18/h2-3,7,9-11,16,19-21H,4-6H2,1H3/t9-,10+,11-,16-,17-/m0/s1
InChIKeyTVQCJHOSXQNODI-GQAJSNBISA-N
MW301.34 g/mol
LogP0.90
Rot. Bonds

About (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol

(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol (PubChem CID 18647916) has the molecular formula C17H19NO4 and a molecular weight of 301.34 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-7,9,11-triol.

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-7,9,11-triol
PubChem CID18647916
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
SMILESCN1CC[C@]23c4c5c(O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO4/c1-18-5-4-17-9-2-3-11(19)16(17)22-15-13(21)7-12(20)8(14(15)17)6-10(9)18/h2-3,7,9-11,16,19-21H,4-6H2,1H3/t9-,10+,11-,16-,17-/m0/s1
InChIKeyTVQCJHOSXQNODI-GQAJSNBISA-N
XLogP0.90
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-7,9,11-triol with MolForge

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Related Compounds

[(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-11-yl]-phenylmethanone
CID 67610118
(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,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
(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
3-[(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-11-yl]propane-1-sulfonic acid
CID 170336659
(2S,3S,4S,5S,6R)-6-[[(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-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 70281572
(2R,3R,4S,5S,6R)-6-[[(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-11-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 67635216
(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
(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 10545182
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
sodium;3-[(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-11-yl]-4-methylhexan-2-one;hydride
CID 174253293
(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 177457491

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-7,9,11-triol?
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-7,9,11-triol (CID 18647916) is (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol.
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-7,9,11-triol?
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-7,9,11-triol is CN1CC[C@]23c4c5c(O)cc(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-7,9,11-triol?
The InChIKey is TVQCJHOSXQNODI-GQAJSNBISA-N. The full InChI is InChI=1S/C17H19NO4/c1-18-5-4-17-9-2-3-11(19)16(17)22-15-13(21)7-12(20)8(14(15)17)6-10(9)18/h2-3,7,9-11,16,19-21H,4-6H2,1H3/t9-,10+,11-,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-7,9,11-triol?
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol has a molecular weight of 301.34 g/mol, XLogP of 0.90, 0 rotatable bonds, 3 hydrogen bond donors, and 5 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-7,9,11-triol is sourced from PubChem (CID 18647916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).