(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

C26H27NO3 — CID 102384265

IUPAC(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C(/C=C/c4ccccc4)[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C26H27NO3/c1-27-13-12-26-22-18(9-8-16-6-4-3-5-7-16)15-20(28)25(26)30-24-21(29-2)11-10-17(23(24)26)14-19(22)27/h3-11,15,19-20,22,25,28H,12-14H2,1-2H3/b9-8+/t19-,20+,22+,25+,26+/m1/s1
InChIKeyLMTZDAQGXGLHRV-YUCCRKMMSA-N
MW401.51 g/mol
LogP3.58
Rot. Bonds3

About (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 102384265) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID102384265
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C(/C=C/c4ccccc4)[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C26H27NO3/c1-27-13-12-26-22-18(9-8-16-6-4-3-5-7-16)15-20(28)25(26)30-24-21(29-2)11-10-17(23(24)26)14-19(22)27/h3-11,15,19-20,22,25,28H,12-14H2,1-2H3/b9-8+/t19-,20+,22+,25+,26+/m1/s1
InChIKeyLMTZDAQGXGLHRV-YUCCRKMMSA-N
XLogP3.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

(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
(7S,7aR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 24840157
(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;benzoic acid
CID 67579554
(4R,4aR,12bS)-7-deuteriooxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59666562
(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
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
bis(9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol);sulfuric acid
CID 78387788
(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-ol;phenoxybenzene
CID 20833993
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2,6-dimethoxybenzoate
CID 10503683
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 102384265) is (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is COc1ccc2c3c1O[C@H]1[C@@H](O)C=C(/C=C/c4ccccc4)[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is LMTZDAQGXGLHRV-YUCCRKMMSA-N. The full InChI is InChI=1S/C26H27NO3/c1-27-13-12-26-22-18(9-8-16-6-4-3-5-7-16)15-20(28)25(26)30-24-21(29-2)11-10-17(23(24)26)14-19(22)27/h3-11,15,19-20,22,25,28H,12-14H2,1-2H3/b9-8+/t19-,20+,22+,25+,26+/m1/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 401.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-5-[(E)-2-phenylethenyl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 102384265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).