1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione

C27H42NO5P — CID 90937894

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione (PubChem CID 90937894) has the molecular formula C27H42NO5P and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione
• PubChem CID: 90937894
• Molecular Formula: C27H42NO5P
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.28
• IUPAC Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione
• SMILES: CCCCC(=O)CCCCCCC(=O)PC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H42NO5P/c1-2-3-10-22(29)11-6-4-5-7-12-26(30)34-25(20-28-15-8-9-16-28)27(31)21-13-14-23-24(19-21)33-18-17-32-23/h13-14,19,25,27,31,34H,2-12,15-18,20H2,1H3
• InChIKey: DQKFQFNQXBFWIB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione?

The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione (CID 90937894) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione.

What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione?

The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione is CCCCC(=O)CCCCCCC(=O)PC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione?

The InChIKey is DQKFQFNQXBFWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO5P/c1-2-3-10-22(29)11-6-4-5-7-12-26(30)34-25(20-28-15-8-9-16-28)27(31)21-13-14-23-24(19-21)33-18-17-32-23/h13-14,19,25,27,31,34H,2-12,15-18,20H2,1H3.

What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione?

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione has a molecular weight of 491.61 g/mol, XLogP of 5.26, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]phosphanyldodecane-1,8-dione is sourced from PubChem (CID 90937894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).