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

C24H25NO2 — CID 10618463

IUPAC(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(Cc2ccccc2)CC[C@@]341
InChIInChI=1S/C24H25NO2/c1-15-7-8-17-13-19-18-9-10-20(26)23-24(18,21(17)22(15)27-23)11-12-25(19)14-16-5-3-2-4-6-16/h2-10,18-20,23,26H,11-14H2,1H3/t18-,19+,20-,23-,24-/m0/s1
InChIKeyBRSOLFDDPSERLC-MLNGRUJYSA-N
MW359.47 g/mol
LogP3.37
Rot. Bonds2

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

(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (PubChem CID 10618463) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-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)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
PubChem CID10618463
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILESCc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(Cc2ccccc2)CC[C@@]341
InChIInChI=1S/C24H25NO2/c1-15-7-8-17-13-19-18-9-10-20(26)23-24(18,21(17)22(15)27-23)11-12-25(19)14-16-5-3-2-4-6-16/h2-10,18-20,23,26H,11-14H2,1H3/t18-,19+,20-,23-,24-/m0/s1
InChIKeyBRSOLFDDPSERLC-MLNGRUJYSA-N
XLogP3.37
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123743961
(4R,4aR,7S,7aR,12bS)-3-(3-methylbut-2-enyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 15102404
(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161270394
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrobromide
CID 5486631
(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
(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
(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)-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
(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 140907911
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-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)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol (CID 10618463) is (4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-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)-3-benzyl-9-methyl-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)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is Cc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(Cc2ccccc2)CC[C@@]341.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
The InChIKey is BRSOLFDDPSERLC-MLNGRUJYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-15-7-8-17-13-19-18-9-10-20(26)23-24(18,21(17)22(15)27-23)11-12-25(19)14-16-5-3-2-4-6-16/h2-10,18-20,23,26H,11-14H2,1H3/t18-,19+,20-,23-,24-/m0/s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol?
(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol has a molecular weight of 359.47 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol is sourced from PubChem (CID 10618463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).