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

C26H27O21P — CID 118871945

IUPACbis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]phosphorylmethyl]pentanedioate
SMILESCc1oc(=O)oc1COOP(=O)(CC(CCC(=O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)OOCc1oc(=O)oc1C
InChIInChI=1S/C26H27O21P/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)11-48(33,46-36-9-19-14(3)40-25(31)44-19)47-37-10-20-15(4)41-26(32)45-20/h16H,5-11H2,1-4H3
InChIKeyFYHDOSYYAIXEDQ-UHFFFAOYSA-N
MW706.45 g/mol
LogP2.78
Rot. Bonds18

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

bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]phosphorylmethyl]pentanedioate (PubChem CID 118871945) has the molecular formula C26H27O21P and a molecular weight of 706.45 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)methylperoxy]phosphorylmethyl]pentanedioate.

Molecular Properties

Compound Namebis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]phosphorylmethyl]pentanedioate
PubChem CID118871945
Molecular FormulaC26H27O21P
Molecular Weight706.45 g/mol
Exact Mass706.08
IUPAC Namebis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]phosphorylmethyl]pentanedioate
SMILESCc1oc(=O)oc1COOP(=O)(CC(CCC(=O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)OOCc1oc(=O)oc1C
InChIInChI=1S/C26H27O21P/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)11-48(33,46-36-9-19-14(3)40-25(31)44-19)47-37-10-20-15(4)41-26(32)45-20/h16H,5-11H2,1-4H3
InChIKeyFYHDOSYYAIXEDQ-UHFFFAOYSA-N
XLogP2.78
TPSA279.99 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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)methylperoxy]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)methylperoxy]phosphorylmethyl]pentanedioate (CID 118871945) is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]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)methylperoxy]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)methylperoxy]phosphorylmethyl]pentanedioate is Cc1oc(=O)oc1COOP(=O)(CC(CCC(=O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)OOCc1oc(=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)methylperoxy]phosphorylmethyl]pentanedioate?
The InChIKey is FYHDOSYYAIXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O21P/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)11-48(33,46-36-9-19-14(3)40-25(31)44-19)47-37-10-20-15(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)methylperoxy]phosphorylmethyl]pentanedioate?
bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]phosphorylmethyl]pentanedioate has a molecular weight of 706.45 g/mol, XLogP of 2.78, 18 rotatable bonds, 0 hydrogen bond donors, and 21 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)methylperoxy]phosphorylmethyl]pentanedioate is sourced from PubChem (CID 118871945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).