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

C10H12O5 — CID 59460056

IUPAC(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC2CC1(O)OC2=O
InChIInChI=1S/C10H12O5/c1-2-8(11)14-7-4-3-6-5-10(7,13)15-9(6)12/h2,6-7,13H,1,3-5H2
InChIKeyJXKDGFVMRVVITI-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.13
Rot. Bonds2

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

(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate (PubChem CID 59460056) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate.

Molecular Properties

Compound Name(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
PubChem CID59460056
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate
SMILESC=CC(=O)OC1CCC2CC1(O)OC2=O
InChIInChI=1S/C10H12O5/c1-2-8(11)14-7-4-3-6-5-10(7,13)15-9(6)12/h2,6-7,13H,1,3-5H2
InChIKeyJXKDGFVMRVVITI-UHFFFAOYSA-N
XLogP0.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The IUPAC name of (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate (CID 59460056) is (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate.
What is the SMILES notation for (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The canonical SMILES for (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate is C=CC(=O)OC1CCC2CC1(O)OC2=O.
What is the InChIKey of (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
The InChIKey is JXKDGFVMRVVITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-8(11)14-7-4-3-6-5-10(7,13)15-9(6)12/h2,6-7,13H,1,3-5H2.
What are the key properties of (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate?
(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate has a molecular weight of 212.20 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) prop-2-enoate is sourced from PubChem (CID 59460056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).