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

C17H21O12P — CID 130310749

IUPAC2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
SMILESC=C1OC(C)=C(COC(=O)CCC(CP(=O)(O)OCc2oc(=O)oc2C)C(=O)O)O1
InChIInChI=1S/C17H21O12P/c1-9-13(28-11(3)26-9)6-24-15(18)5-4-12(16(19)20)8-30(22,23)25-7-14-10(2)27-17(21)29-14/h12H,3-8H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyKRPGRESJCHTWAM-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.02
Rot. Bonds11

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

2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid (PubChem CID 130310749) has the molecular formula C17H21O12P and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
PubChem CID130310749
Molecular FormulaC17H21O12P
Molecular Weight448.32 g/mol
Exact Mass448.08
IUPAC Name2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid
SMILESC=C1OC(C)=C(COC(=O)CCC(CP(=O)(O)OCc2oc(=O)oc2C)C(=O)O)O1
InChIInChI=1S/C17H21O12P/c1-9-13(28-11(3)26-9)6-24-15(18)5-4-12(16(19)20)8-30(22,23)25-7-14-10(2)27-17(21)29-14/h12H,3-8H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyKRPGRESJCHTWAM-UHFFFAOYSA-N
XLogP2.02
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
The IUPAC name of 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid (CID 130310749) is 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid is C=C1OC(C)=C(COC(=O)CCC(CP(=O)(O)OCc2oc(=O)oc2C)C(=O)O)O1.
What is the InChIKey of 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
The InChIKey is KRPGRESJCHTWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O12P/c1-9-13(28-11(3)26-9)6-24-15(18)5-4-12(16(19)20)8-30(22,23)25-7-14-10(2)27-17(21)29-14/h12H,3-8H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid?
2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid has a molecular weight of 448.32 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methyl]-5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 130310749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).