2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde

C24H27N2O4P — CID 134409055

About 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde

2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde (PubChem CID 134409055) has the molecular formula C24H27N2O4P and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde
• PubChem CID: 134409055
• Molecular Formula: C24H27N2O4P
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.17
• IUPAC Name: 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde
• SMILES: COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc(/C=C/P)c2c1CCCC2=C(C)C
• InChI: InChI=1S/C24H27N2O4P/c1-13(2)14-5-4-6-15-17-10-26-20(23(17)25-19(7-8-31)22(14)15)9-16(21(28)11-27)18(12-30-3)24(26)29/h7-9,11,21,28H,4-6,10,12,31H2,1-3H3/b8-7+
• InChIKey: TYNJLJOWDZGFJH-BQYQJAHWSA-N
• XLogP: 3.63
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde?

The IUPAC name of 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde (CID 134409055) is 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde.

What is the SMILES notation for 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde?

The canonical SMILES for 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc(/C=C/P)c2c1CCCC2=C(C)C.

What is the InChIKey of 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde?

The InChIKey is TYNJLJOWDZGFJH-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H27N2O4P/c1-13(2)14-5-4-6-15-17-10-26-20(23(17)25-19(7-8-31)22(14)15)9-16(21(28)11-27)18(12-30-3)24(26)29/h7-9,11,21,28H,4-6,10,12,31H2,1-3H3/b8-7+.

What are the key properties of 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde?

2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde has a molecular weight of 438.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[9-(methoxymethyl)-10-oxo-5-[(E)-2-phosphanylethenyl]-4-propan-2-ylidene-1,2,3,12-tetrahydroindolizino[1,2-c]isoquinolin-8-yl]acetaldehyde is sourced from PubChem (CID 134409055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).