(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

C30H31NO4 — CID 20833993

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1C=C[C@H](O)[C@H]4[C@@H](C2)N(C)CC[C@@]341.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21NO3.C12H10O/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-6,11-12,14,16,20H,7-9H2,1-2H3;1-10H/t11-,12+,14+,16-,18-;/m1./s1
InChIKeyZHRJGGZEMRUTIK-FVYMYURQSA-N
MW469.58 g/mol
LogP4.98
Rot. Bonds3

About (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

(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 (PubChem CID 20833993) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20833993
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1C=C[C@H](O)[C@H]4[C@@H](C2)N(C)CC[C@@]341.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21NO3.C12H10O/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-6,11-12,14,16,20H,7-9H2,1-2H3;1-10H/t11-,12+,14+,16-,18-;/m1./s1
InChIKeyZHRJGGZEMRUTIK-FVYMYURQSA-N
XLogP4.98
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aR,5R,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol
CID 5486609
(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-5-phenylselanyloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 10575692
(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,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,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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1C=C[C@H](O)[C@H]4[C@@H](C2)N(C)CC[C@@]341.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is ZHRJGGZEMRUTIK-FVYMYURQSA-N. The full InChI is InChI=1S/C18H21NO3.C12H10O/c1-19-8-7-18-14-6-4-12(20)16(18)11(19)9-10-3-5-13(21-2)17(22-14)15(10)18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-6,11-12,14,16,20H,7-9H2,1-2H3;1-10H/t11-,12+,14+,16-,18-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 469.58 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20833993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).