formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate

C13H16O8 — CID 123164190

IUPACformaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1CCC2CC1(O)OC2=O.C=O
InChIInChI=1S/C12H14O7.CH2O/c1-2-9(13)17-6-10(14)18-8-4-3-7-5-12(8,16)19-11(7)15;1-2/h2,7-8,16H,1,3-6H2;1H2
InChIKeyLMXNULWIGDCYJJ-UHFFFAOYSA-N
MW300.26 g/mol
LogP-0.51
Rot. Bonds4

About formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate

formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 123164190) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Nameformaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate
PubChem CID123164190
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Nameformaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1CCC2CC1(O)OC2=O.C=O
InChIInChI=1S/C12H14O7.CH2O/c1-2-9(13)17-6-10(14)18-8-4-3-7-5-12(8,16)19-11(7)15;1-2/h2,7-8,16H,1,3-6H2;1H2
InChIKeyLMXNULWIGDCYJJ-UHFFFAOYSA-N
XLogP-0.51
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
CID 59460056
[2-(4-methyl-2-oxooxan-3-yl)oxy-2-oxoethyl] prop-2-enoate
CID 123601324
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
[2-[(3-cyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5-formyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-formyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;4-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-7-oxo-6-oxabicyclo[3.2.1]octane-3-carboxylic acid;7-oxo-4-(2-prop-2-enoyloxyacetyl)oxy-6-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 158785515
[2-(3,4-dimethyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460074
[2-oxo-2-[(3,3,6-trimethyl-4-oxo-2,3a,6,6a-tetrahydrofuro[3,4-b]furan-2-yl)oxy]ethyl] prop-2-enoate
CID 89132886
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
CID 59863867
[2-[(5-formyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-formyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-methylprop-2-enoate;[2-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate;7-oxo-4-(2-prop-2-enoyloxyacetyl)oxy-6-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 158595131
(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186340
[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-1-yl)oxy]ethyl] prop-2-enoate
CID 150021563
[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate
CID 58013593
2-[[2-oxo-2-(2-oxooxolan-3-yl)oxyethyl]carbamoylamino]ethyl prop-2-enoate
CID 20643852

Frequently Asked Questions

What is the IUPAC name of formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate (CID 123164190) is formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1CCC2CC1(O)OC2=O.C=O.
What is the InChIKey of formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is LMXNULWIGDCYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7.CH2O/c1-2-9(13)17-6-10(14)18-8-4-3-7-5-12(8,16)19-11(7)15;1-2/h2,7-8,16H,1,3-6H2;1H2.
What are the key properties of formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate?
formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 300.26 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 123164190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).