4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid

C16H19O13P — CID 118896081

IUPAC4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
SMILESCc1oc(=O)oc1COC(=O)C(CCC(=O)O)CP(=O)(O)OCc1oc(=O)oc1C
InChIInChI=1S/C16H19O13P/c1-8-11(28-15(20)26-8)5-24-14(19)10(3-4-13(17)18)7-30(22,23)25-6-12-9(2)27-16(21)29-12/h10H,3-7H2,1-2H3,(H,17,18)(H,22,23)
InChIKeyBWYIDKHJPJKEQR-UHFFFAOYSA-N
MW450.29 g/mol
LogP1.32
Rot. Bonds11

About 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid

4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid (PubChem CID 118896081) has the molecular formula C16H19O13P and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
PubChem CID118896081
Molecular FormulaC16H19O13P
Molecular Weight450.29 g/mol
Exact Mass450.06
IUPAC Name4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
SMILESCc1oc(=O)oc1COC(=O)C(CCC(=O)O)CP(=O)(O)OCc1oc(=O)oc1C
InChIInChI=1S/C16H19O13P/c1-8-11(28-15(20)26-8)5-24-14(19)10(3-4-13(17)18)7-30(22,23)25-6-12-9(2)27-16(21)29-12/h10H,3-7H2,1-2H3,(H,17,18)(H,22,23)
InChIKeyBWYIDKHJPJKEQR-UHFFFAOYSA-N
XLogP1.32
TPSA196.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
The IUPAC name of 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid (CID 118896081) is 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
The canonical SMILES for 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid is Cc1oc(=O)oc1COC(=O)C(CCC(=O)O)CP(=O)(O)OCc1oc(=O)oc1C.
What is the InChIKey of 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
The InChIKey is BWYIDKHJPJKEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O13P/c1-8-11(28-15(20)26-8)5-24-14(19)10(3-4-13(17)18)7-30(22,23)25-6-12-9(2)27-16(21)29-12/h10H,3-7H2,1-2H3,(H,17,18)(H,22,23).
What are the key properties of 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid has a molecular weight of 450.29 g/mol, XLogP of 1.32, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 118896081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).