1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one

C29H35NO4 — CID 67770391

IUPAC1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one
SMILESCCC(CC)(C(=O)C1(O)CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C)c1ccccc1
InChIInChI=1S/C29H35NO4/c1-4-27(5-2,19-9-7-6-8-10-19)26(32)29(33)14-13-18-17-21-20-11-12-22(31)24-28(20,15-16-30(21)3)23(18)25(29)34-24/h6-13,20-22,24,31,33H,4-5,14-17H2,1-3H3/t20-,21+,22-,24-,28-,29?/m0/s1
InChIKeyVIFDUVZQDHNZAL-GHROLBGZSA-N
MW461.60 g/mol
LogP3.67
Rot. Bonds5

About 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one

1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one (PubChem CID 67770391) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one
PubChem CID67770391
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one
SMILESCCC(CC)(C(=O)C1(O)CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C)c1ccccc1
InChIInChI=1S/C29H35NO4/c1-4-27(5-2,19-9-7-6-8-10-19)26(32)29(33)14-13-18-17-21-20-11-12-22(31)24-28(20,15-16-30(21)3)23(18)25(29)34-24/h6-13,20-22,24,31,33H,4-5,14-17H2,1-3H3/t20-,21+,22-,24-,28-,29?/m0/s1
InChIKeyVIFDUVZQDHNZAL-GHROLBGZSA-N
XLogP3.67
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one?
The IUPAC name of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one (CID 67770391) is 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one?
The canonical SMILES for 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one is CCC(CC)(C(=O)C1(O)CC=C2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5OC1=C2[C@]45CCN3C)c1ccccc1.
What is the InChIKey of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one?
The InChIKey is VIFDUVZQDHNZAL-GHROLBGZSA-N. The full InChI is InChI=1S/C29H35NO4/c1-4-27(5-2,19-9-7-6-8-10-19)26(32)29(33)14-13-18-17-21-20-11-12-22(31)24-28(20,15-16-30(21)3)23(18)25(29)34-24/h6-13,20-22,24,31,33H,4-5,14-17H2,1-3H3/t20-,21+,22-,24-,28-,29?/m0/s1.
What are the key properties of 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one?
1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one has a molecular weight of 461.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a,10,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]-2-ethyl-2-phenylbutan-1-one is sourced from PubChem (CID 67770391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).