(4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

C28H32N2O4 — CID 88625934

About (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

(4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (PubChem CID 88625934) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

Molecular Properties

• Compound Name: (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• PubChem CID: 88625934
• Molecular Formula: C28H32N2O4
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.24
• IUPAC Name: (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
• SMILES: Cc1cccc(ON=C2CCC3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1C
• InChI: InChI=1S/C28H32N2O4/c1-16-4-3-5-22(17(16)2)34-29-20-10-11-28(32)23-14-19-8-9-21(31)25-24(19)27(28,26(20)33-25)12-13-30(23)15-18-6-7-18/h3-5,8-9,18,23,26,31-32H,6-7,10-15H2,1-2H3/t23-,26+,27+,28?/m1/s1
• InChIKey: OIVWUGKLAPKZIG-ZEEGBIDFSA-N
• XLogP: 4.01
• TPSA: 74.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The IUPAC name of (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol (CID 88625934) is (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol.

What is the SMILES notation for (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The canonical SMILES for (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is Cc1cccc(ON=C2CCC3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1C.

What is the InChIKey of (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

The InChIKey is OIVWUGKLAPKZIG-ZEEGBIDFSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-16-4-3-5-22(17(16)2)34-29-20-10-11-28(32)23-14-19-8-9-21(31)25-24(19)27(28,26(20)33-25)12-13-30(23)15-18-6-7-18/h3-5,8-9,18,23,26,31-32H,6-7,10-15H2,1-2H3/t23-,26+,27+,28?/m1/s1.

What are the key properties of (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol?

(4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol has a molecular weight of 460.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,3-dimethylphenoxy)imino-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is sourced from PubChem (CID 88625934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).