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

C21H23O16P — CID 130310735

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid
SMILESCc1oc(=O)oc1COC(=O)CCC(CP(=O)(O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C21H23O16P/c1-10-14(35-19(24)32-10)6-29-17(22)5-4-13(18(23)30-7-15-11(2)33-20(25)36-15)9-38(27,28)31-8-16-12(3)34-21(26)37-16/h13H,4-9H2,1-3H3,(H,27,28)
InChIKeyBQTUBVKODFUWGX-UHFFFAOYSA-N
MW562.37 g/mol
LogP1.84
Rot. Bonds13

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid (PubChem CID 130310735) has the molecular formula C21H23O16P and a molecular weight of 562.37 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid
PubChem CID130310735
Molecular FormulaC21H23O16P
Molecular Weight562.37 g/mol
Exact Mass562.07
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid
SMILESCc1oc(=O)oc1COC(=O)CCC(CP(=O)(O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C21H23O16P/c1-10-14(35-19(24)32-10)6-29-17(22)5-4-13(18(23)30-7-15-11(2)33-20(25)36-15)9-38(27,28)31-8-16-12(3)34-21(26)37-16/h13H,4-9H2,1-3H3,(H,27,28)
InChIKeyBQTUBVKODFUWGX-UHFFFAOYSA-N
XLogP1.84
TPSA229.18 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid (CID 130310735) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid is Cc1oc(=O)oc1COC(=O)CCC(CP(=O)(O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid?
The InChIKey is BQTUBVKODFUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O16P/c1-10-14(35-19(24)32-10)6-29-17(22)5-4-13(18(23)30-7-15-11(2)33-20(25)36-15)9-38(27,28)31-8-16-12(3)34-21(26)37-16/h13H,4-9H2,1-3H3,(H,27,28).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid has a molecular weight of 562.37 g/mol, XLogP of 1.84, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy-[5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphinic acid is sourced from PubChem (CID 130310735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).