(4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C29H32Cl2N2O3 — CID 67812576

About (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 67812576) has the molecular formula C29H32Cl2N2O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 67812576
• Molecular Formula: C29H32Cl2N2O3
• Molecular Weight: 527.49 g/mol
• Exact Mass: 526.18
• IUPAC Name: (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C/C=C/c2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C29H32Cl2N2O3/c1-3-13-33-15-12-28-25-19-7-9-23(34)26(25)36-27(28)22(10-11-29(28,35)24(33)17-19)32(2)14-4-5-18-6-8-20(30)21(31)16-18/h3-9,16,22,24,27,34-35H,1,10-15,17H2,2H3/b5-4+/t22?,24-,27?,28+,29-/m1/s1
• InChIKey: PYALVPFJFRBOJI-CDPLMEPDSA-N
• XLogP: 5.05
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 67812576) is (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C/C=C/c2ccc(Cl)c(Cl)c2)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is PYALVPFJFRBOJI-CDPLMEPDSA-N. The full InChI is InChI=1S/C29H32Cl2N2O3/c1-3-13-33-15-12-28-25-19-7-9-23(34)26(25)36-27(28)22(10-11-29(28,35)24(33)17-19)32(2)14-4-5-18-6-8-20(30)21(31)16-18/h3-9,16,22,24,27,34-35H,1,10-15,17H2,2H3/b5-4+/t22?,24-,27?,28+,29-/m1/s1.

What are the key properties of (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 527.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12bS)-7-[[(E)-3-(3,4-dichlorophenyl)prop-2-enyl]-methylamino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 67812576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).