bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate

C26H27O19P — CID 118871946

About bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate

bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate (PubChem CID 118871946) has the molecular formula C26H27O19P and a molecular weight of 674.46 g/mol. Its IUPAC name is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate.

Molecular Properties

• Compound Name: bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
• PubChem CID: 118871946
• Molecular Formula: C26H27O19P
• Molecular Weight: 674.46 g/mol
• Exact Mass: 674.09
• IUPAC Name: bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
• SMILES: Cc1oc(=O)oc1COC(=O)CCC(CP(=O)(OCc1oc(=O)oc1C)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C26H27O19P/c1-12-17(42-23(29)38-12)7-34-21(27)6-5-16(22(28)35-8-18-13(2)39-24(30)43-18)11-46(33,36-9-19-14(3)40-25(31)44-19)37-10-20-15(4)41-26(32)45-20/h16H,5-11H2,1-4H3
• InChIKey: VPCDBRITMJLGLU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 261.53 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?

The IUPAC name of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate (CID 118871946) is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate.

What is the SMILES notation for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?

The canonical SMILES for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate is Cc1oc(=O)oc1COC(=O)CCC(CP(=O)(OCc1oc(=O)oc1C)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?

The InChIKey is VPCDBRITMJLGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O19P/c1-12-17(42-23(29)38-12)7-34-21(27)6-5-16(22(28)35-8-18-13(2)39-24(30)43-18)11-46(33,36-9-19-14(3)40-25(31)44-19)37-10-20-15(4)41-26(32)45-20/h16H,5-11H2,1-4H3.

What are the key properties of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate?

bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate has a molecular weight of 674.46 g/mol, XLogP of 2.91, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate is sourced from PubChem (CID 118871946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).