4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid

C22H25O15P — CID 130310746

IUPAC4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid
SMILESCC1=C(COC(=O)C(CCC(=O)O)CP(=O)(OCc2oc(=O)oc2C)OCc2oc(=O)oc2C)OC(=O)C1
InChIInChI=1S/C22H25O15P/c1-11-6-19(25)35-15(11)7-30-20(26)14(4-5-18(23)24)10-38(29,31-8-16-12(2)33-21(27)36-16)32-9-17-13(3)34-22(28)37-17/h14H,4-10H2,1-3H3,(H,23,24)
InChIKeyGGEPHMZXNIIRQL-UHFFFAOYSA-N
MW560.40 g/mol
LogP2.57
Rot. Bonds14

About 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid

4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid (PubChem CID 130310746) has the molecular formula C22H25O15P and a molecular weight of 560.40 g/mol. Its IUPAC name is 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid
PubChem CID130310746
Molecular FormulaC22H25O15P
Molecular Weight560.40 g/mol
Exact Mass560.09
IUPAC Name4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid
SMILESCC1=C(COC(=O)C(CCC(=O)O)CP(=O)(OCc2oc(=O)oc2C)OCc2oc(=O)oc2C)OC(=O)C1
InChIInChI=1S/C22H25O15P/c1-11-6-19(25)35-15(11)7-30-20(26)14(4-5-18(23)24)10-38(29,31-8-16-12(2)33-21(27)36-16)32-9-17-13(3)34-22(28)37-17/h14H,4-10H2,1-3H3,(H,23,24)
InChIKeyGGEPHMZXNIIRQL-UHFFFAOYSA-N
XLogP2.57
TPSA212.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid?
The IUPAC name of 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid (CID 130310746) is 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid?
The canonical SMILES for 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid is CC1=C(COC(=O)C(CCC(=O)O)CP(=O)(OCc2oc(=O)oc2C)OCc2oc(=O)oc2C)OC(=O)C1.
What is the InChIKey of 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid?
The InChIKey is GGEPHMZXNIIRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O15P/c1-11-6-19(25)35-15(11)7-30-20(26)14(4-5-18(23)24)10-38(29,31-8-16-12(2)33-21(27)36-16)32-9-17-13(3)34-22(28)37-17/h14H,4-10H2,1-3H3,(H,23,24).
What are the key properties of 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid?
4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid has a molecular weight of 560.40 g/mol, XLogP of 2.57, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]-5-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 130310746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).