[(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-11-yl]-phenylmethanone

C24H23NO4 — CID 67610118

IUPAC[(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-11-yl]-phenylmethanone
SMILESCN1CC[C@]23c4c5c(C(=O)c6ccccc6)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C24H23NO4/c1-25-10-9-24-16-7-8-18(26)23(24)29-22-19(27)12-15(14(20(22)24)11-17(16)25)21(28)13-5-3-2-4-6-13/h2-8,12,16-18,23,26-27H,9-11H2,1H3/t16-,17+,18-,23-,24-/m0/s1
InChIKeyGRABPNBXIUNHMR-VWLKPLNNSA-N
MW389.45 g/mol
LogP2.43
Rot. Bonds2

About [(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-11-yl]-phenylmethanone

[(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-11-yl]-phenylmethanone (PubChem CID 67610118) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(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-11-yl]-phenylmethanone.

Molecular Properties

Compound Name[(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-11-yl]-phenylmethanone
PubChem CID67610118
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[(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-11-yl]-phenylmethanone
SMILESCN1CC[C@]23c4c5c(C(=O)c6ccccc6)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C24H23NO4/c1-25-10-9-24-16-7-8-18(26)23(24)29-22-19(27)12-15(14(20(22)24)11-17(16)25)21(28)13-5-3-2-4-6-13/h2-8,12,16-18,23,26-27H,9-11H2,1H3/t16-,17+,18-,23-,24-/m0/s1
InChIKeyGRABPNBXIUNHMR-VWLKPLNNSA-N
XLogP2.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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-11-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-11-yl]-phenylmethanone?
The IUPAC name of [(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-11-yl]-phenylmethanone (CID 67610118) is [(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-11-yl]-phenylmethanone.
What is the SMILES notation for [(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-11-yl]-phenylmethanone?
The canonical SMILES for [(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-11-yl]-phenylmethanone is CN1CC[C@]23c4c5c(C(=O)c6ccccc6)cc(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)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-phenylmethanone?
The InChIKey is GRABPNBXIUNHMR-VWLKPLNNSA-N. The full InChI is InChI=1S/C24H23NO4/c1-25-10-9-24-16-7-8-18(26)23(24)29-22-19(27)12-15(14(20(22)24)11-17(16)25)21(28)13-5-3-2-4-6-13/h2-8,12,16-18,23,26-27H,9-11H2,1H3/t16-,17+,18-,23-,24-/m0/s1.
What are the key properties of [(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-11-yl]-phenylmethanone?
[(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-11-yl]-phenylmethanone has a molecular weight of 389.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-11-yl]-phenylmethanone is sourced from PubChem (CID 67610118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).