3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H21O8P — CID 122537113

IUPAC3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOP(C)(=O)OCOC(=O)C1C2CCC(O2)C1C(=O)OC
InChIInChI=1S/C13H21O8P/c1-4-19-22(3,16)20-7-18-13(15)11-9-6-5-8(21-9)10(11)12(14)17-2/h8-11H,4-7H2,1-3H3
InChIKeyOYZVVGXPAKDSAM-UHFFFAOYSA-N
MW336.28 g/mol
LogP1.33
Rot. Bonds7

About 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 122537113) has the molecular formula C13H21O8P and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID122537113
Molecular FormulaC13H21O8P
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCOP(C)(=O)OCOC(=O)C1C2CCC(O2)C1C(=O)OC
InChIInChI=1S/C13H21O8P/c1-4-19-22(3,16)20-7-18-13(15)11-9-6-5-8(21-9)10(11)12(14)17-2/h8-11H,4-7H2,1-3H3
InChIKeyOYZVVGXPAKDSAM-UHFFFAOYSA-N
XLogP1.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

propan-2-yloxycarbonyloxymethyl 3-(diethoxyphosphoryloxymethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 122537115
methyl (3S)-3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 59319777
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153374953
ethyl 3-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-ethoxyphosphoryl]propanoate
CID 118351684
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
6-O-ethyl 3-O-methyl (1S,3R,5S,6S)-2-oxabicyclo[3.1.0]hexane-3,6-dicarboxylate
CID 101378284
3-(6-diethoxyphosphoryloxyhexanoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 160738868

Frequently Asked Questions

What is the IUPAC name of 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 122537113) is 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCOP(C)(=O)OCOC(=O)C1C2CCC(O2)C1C(=O)OC.
What is the InChIKey of 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is OYZVVGXPAKDSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O8P/c1-4-19-22(3,16)20-7-18-13(15)11-9-6-5-8(21-9)10(11)12(14)17-2/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 336.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[ethoxy(methyl)phosphoryl]oxymethyl] 2-O-methyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 122537113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).