(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

C44H58N2O6 — CID 67671175

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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1O.CCOC(=O)C1(c2ccccc2)CCN(C)CC1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO3.C15H21NO2.C12H18O/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;1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h2-5,10-11,13,16,19-20H,6-8H2,1H3;4-8H,3,9-12H2,1-2H3;5-9,13H,1-4H3/t10-,11+,13-,16-,17-;;/m0../s1
InChIKeySAJYWWLVJYQVOG-ZGZIUUKVSA-N
MW710.96 g/mol
LogP7.05
Rot. Bonds5

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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate

(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 (PubChem CID 67671175) has the molecular formula C44H58N2O6 and a molecular weight of 710.96 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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate.

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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
PubChem CID67671175
Molecular FormulaC44H58N2O6
Molecular Weight710.96 g/mol
Exact Mass710.43
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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1O.CCOC(=O)C1(c2ccccc2)CCN(C)CC1.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C17H19NO3.C15H21NO2.C12H18O/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;1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h2-5,10-11,13,16,19-20H,6-8H2,1H3;4-8H,3,9-12H2,1-2H3;5-9,13H,1-4H3/t10-,11+,13-,16-,17-;;/m0../s1
InChIKeySAJYWWLVJYQVOG-ZGZIUUKVSA-N
XLogP7.05
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate with MolForge

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Related Compounds

bis((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);ethyl 1-methyl-4-phenylpiperidine-4-carboxylate;sulfuric acid
CID 173152091
(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
(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
(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)-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,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 25115417
(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;propanoic acid
CID 175409669
(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;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;propan-2-one
CID 67993734
(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

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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate?
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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate (CID 67671175) 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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate.
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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate?
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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate is CC(C)c1cccc(C(C)C)c1O.CCOC(=O)C1(c2ccccc2)CCN(C)CC1.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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is SAJYWWLVJYQVOG-ZGZIUUKVSA-N. The full InChI is InChI=1S/C17H19NO3.C15H21NO2.C12H18O/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;1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;1-8(2)10-6-5-7-11(9(3)4)12(10)13/h2-5,10-11,13,16,19-20H,6-8H2,1H3;4-8H,3,9-12H2,1-2H3;5-9,13H,1-4H3/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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate?
(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 has a molecular weight of 710.96 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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;2,6-di(propan-2-yl)phenol;ethyl 1-methyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 67671175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).