bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate

C20H27O13P — CID 130310755

IUPACbis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate
SMILESCCOP(=O)(CC(CCC(=O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)OCC
InChIInChI=1S/C20H27O13P/c1-5-28-34(25,29-6-2)11-14(18(22)27-10-16-13(4)31-20(24)33-16)7-8-17(21)26-9-15-12(3)30-19(23)32-15/h14H,5-11H2,1-4H3
InChIKeyXCMAPKIGRRTQGB-UHFFFAOYSA-N
MW506.40 g/mol
LogP2.84
Rot. Bonds14

About bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate

bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate (PubChem CID 130310755) has the molecular formula C20H27O13P and a molecular weight of 506.40 g/mol. Its IUPAC name is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate.

Molecular Properties

Compound Namebis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate
PubChem CID130310755
Molecular FormulaC20H27O13P
Molecular Weight506.40 g/mol
Exact Mass506.12
IUPAC Namebis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate
SMILESCCOP(=O)(CC(CCC(=O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)OCC
InChIInChI=1S/C20H27O13P/c1-5-28-34(25,29-6-2)11-14(18(22)27-10-16-13(4)31-20(24)33-16)7-8-17(21)26-9-15-12(3)30-19(23)32-15/h14H,5-11H2,1-4H3
InChIKeyXCMAPKIGRRTQGB-UHFFFAOYSA-N
XLogP2.84
TPSA174.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylperoxy]phosphorylmethyl]pentanedioate
CID 118871945
Bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
CID 118871946
[5-[(5-Methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]phosphonic acid
CID 118895926
2-[[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 118895927
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
5-[(5-Methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxo-2-(phosphonomethyl)pentanoic acid
CID 118896154
(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
5-O-[(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl] 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-[bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphorylmethyl]pentanedioate
CID 130310741
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
[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
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
[5-[(5-Methyl-2-methylidene-1,3-dioxol-4-yl)methoxy]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-5-oxopentyl]-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
CID 130310750

Frequently Asked Questions

What is the IUPAC name of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate?
The IUPAC name of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate (CID 130310755) is bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate.
What is the SMILES notation for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate?
The canonical SMILES for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate is CCOP(=O)(CC(CCC(=O)OCc1oc(=O)oc1C)C(=O)OCc1oc(=O)oc1C)OCC.
What is the InChIKey of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate?
The InChIKey is XCMAPKIGRRTQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O13P/c1-5-28-34(25,29-6-2)11-14(18(22)27-10-16-13(4)31-20(24)33-16)7-8-17(21)26-9-15-12(3)30-19(23)32-15/h14H,5-11H2,1-4H3.
What are the key properties of bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate?
bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate has a molecular weight of 506.40 g/mol, XLogP of 2.84, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] 2-(diethoxyphosphorylmethyl)pentanedioate is sourced from PubChem (CID 130310755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).