(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C18H21NO3 — CID 90411173

IUPAC(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCC1=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
InChIInChI=1S/C18H21NO3/c1-9-7-11-12-8-10-3-4-13(20)16-14(10)18(11,5-6-19(12)2)17(22-16)15(9)21/h3-4,7,11-12,15,17,20-21H,5-6,8H2,1-2H3/t11-,12+,15-,17-,18-/m0/s1
InChIKeyXPNQFJCQYHMGGC-LTHWPDAASA-N
MW299.37 g/mol
LogP1.59
Rot. Bonds

About (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 90411173) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID90411173
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILESCC1=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O
InChIInChI=1S/C18H21NO3/c1-9-7-11-12-8-10-3-4-13(20)16-14(10)18(11,5-6-19(12)2)17(22-16)15(9)21/h3-4,7,11-12,15,17,20-21H,5-6,8H2,1-2H3/t11-,12+,15-,17-,18-/m0/s1
InChIKeyXPNQFJCQYHMGGC-LTHWPDAASA-N
XLogP1.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol with MolForge

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Launch Full Analysis

Related Compounds

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
(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;trihydrate;hydrochloride
CID 5492889
(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)-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
(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
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,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
2-(9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 126491581

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 90411173) is (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CC1=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@H]1O.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is XPNQFJCQYHMGGC-LTHWPDAASA-N. The full InChI is InChI=1S/C18H21NO3/c1-9-7-11-12-8-10-3-4-13(20)16-14(10)18(11,5-6-19(12)2)17(22-16)15(9)21/h3-4,7,11-12,15,17,20-21H,5-6,8H2,1-2H3/t11-,12+,15-,17-,18-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 299.37 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3,6-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 90411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).