[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid

C17H21O12P — CID 130310748

IUPAC[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
SMILESC=C1OC(C)=C(COC(=O)CCC(CP(=O)(O)O)C(=O)OCc2oc(=O)oc2C)O1
InChIInChI=1S/C17H21O12P/c1-9-13(28-11(3)26-9)6-24-15(18)5-4-12(8-30(21,22)23)16(19)25-7-14-10(2)27-17(20)29-14/h12H,3-8H2,1-2H3,(H2,21,22,23)
InChIKeyHRQVLIQHZNYAPV-UHFFFAOYSA-N
MW448.32 g/mol
LogP1.45
Rot. Bonds10

About [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid

[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid (PubChem CID 130310748) has the molecular formula C17H21O12P and a molecular weight of 448.32 g/mol. Its IUPAC name is [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid.

Molecular Properties

Compound Name[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
PubChem CID130310748
Molecular FormulaC17H21O12P
Molecular Weight448.32 g/mol
Exact Mass448.08
IUPAC Name[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
SMILESC=C1OC(C)=C(COC(=O)CCC(CP(=O)(O)O)C(=O)OCc2oc(=O)oc2C)O1
InChIInChI=1S/C17H21O12P/c1-9-13(28-11(3)26-9)6-24-15(18)5-4-12(8-30(21,22)23)16(19)25-7-14-10(2)27-17(20)29-14/h12H,3-8H2,1-2H3,(H2,21,22,23)
InChIKeyHRQVLIQHZNYAPV-UHFFFAOYSA-N
XLogP1.45
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 51.45
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 [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid?
The IUPAC name of [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid (CID 130310748) is [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid.
What is the SMILES notation for [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid?
The canonical SMILES for [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid is C=C1OC(C)=C(COC(=O)CCC(CP(=O)(O)O)C(=O)OCc2oc(=O)oc2C)O1.
What is the InChIKey of [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid?
The InChIKey is HRQVLIQHZNYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O12P/c1-9-13(28-11(3)26-9)6-24-15(18)5-4-12(8-30(21,22)23)16(19)25-7-14-10(2)27-17(20)29-14/h12H,3-8H2,1-2H3,(H2,21,22,23).
What are the key properties of [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid?
[5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid has a molecular weight of 448.32 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid is sourced from PubChem (CID 130310748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).