(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde

C21H23NO4 — CID 146174393

About (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde (PubChem CID 146174393) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde.

Molecular Properties

• Compound Name: (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde
• PubChem CID: 146174393
• Molecular Formula: C21H23NO4
• Molecular Weight: 353.42 g/mol
• Exact Mass: 353.16
• IUPAC Name: (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde
• SMILES: O=C[C@@]12CCC(=O)[C@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5
• InChI: InChI=1S/C21H23NO4/c23-11-20-6-5-15(25)19-21(20)7-8-22(10-12-1-2-12)16(20)9-13-3-4-14(24)18(26-19)17(13)21/h3-4,11-12,16,19,24H,1-2,5-10H2/t16-,19-,20-,21-/m1/s1
• InChIKey: QOUHDTLABYBTJI-QYRPDUKASA-N
• XLogP: 1.98
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.42
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde (CID 146174393) is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde.

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

The canonical SMILES for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde is O=C[C@@]12CCC(=O)[C@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5.

What is the InChIKey of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde?

The InChIKey is QOUHDTLABYBTJI-QYRPDUKASA-N. The full InChI is InChI=1S/C21H23NO4/c23-11-20-6-5-15(25)19-21(20)7-8-22(10-12-1-2-12)16(20)9-13-3-4-14(24)18(26-19)17(13)21/h3-4,11-12,16,19,24H,1-2,5-10H2/t16-,19-,20-,21-/m1/s1.

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

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde has a molecular weight of 353.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-carbaldehyde is sourced from PubChem (CID 146174393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).