[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate

C13H16O8 — CID 58013593

IUPAC[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1(OCO)CCC2CC1OC2=O
InChIInChI=1S/C13H16O8/c1-2-10(15)18-6-11(16)21-13(19-7-14)4-3-8-5-9(13)20-12(8)17/h2,8-9,14H,1,3-7H2
InChIKeyRXADMFDXZMIOGJ-UHFFFAOYSA-N
MW300.26 g/mol
LogP-0.35
Rot. Bonds6

About [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate

[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 58013593) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate
PubChem CID58013593
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OC1(OCO)CCC2CC1OC2=O
InChIInChI=1S/C13H16O8/c1-2-10(15)18-6-11(16)21-13(19-7-14)4-3-8-5-9(13)20-12(8)17/h2,8-9,14H,1,3-7H2
InChIKeyRXADMFDXZMIOGJ-UHFFFAOYSA-N
XLogP-0.35
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate (CID 58013593) is [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)OC1(OCO)CCC2CC1OC2=O.
What is the InChIKey of [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is RXADMFDXZMIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O8/c1-2-10(15)18-6-11(16)21-13(19-7-14)4-3-8-5-9(13)20-12(8)17/h2,8-9,14H,1,3-7H2.
What are the key properties of [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate?
[2-[[4-(hydroxymethoxy)-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 -0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(hydroxymethoxy)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 58013593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).