4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C15H17O8- — CID 176837731

IUPAC4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OCCC(=O)OC1CC(C(=O)[O-])C2CC1OC2=O
InChIInChI=1S/C15H18O8/c1-7(2)14(19)21-4-3-12(16)22-10-5-8(13(17)18)9-6-11(10)23-15(9)20/h8-11H,1,3-6H2,2H3,(H,17,18)/p-1
InChIKeyMKWCEGQEXOYRTN-UHFFFAOYSA-M
MW325.29 g/mol
LogP-0.89
Rot. Bonds6

About 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 176837731) has the molecular formula C15H17O8- and a molecular weight of 325.29 g/mol. Its IUPAC name is 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID176837731
Molecular FormulaC15H17O8-
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C)C(=O)OCCC(=O)OC1CC(C(=O)[O-])C2CC1OC2=O
InChIInChI=1S/C15H18O8/c1-7(2)14(19)21-4-3-12(16)22-10-5-8(13(17)18)9-6-11(10)23-15(9)20/h8-11H,1,3-6H2,2H3,(H,17,18)/p-1
InChIKeyMKWCEGQEXOYRTN-UHFFFAOYSA-M
XLogP-0.89
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
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 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 176837731) is 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is C=C(C)C(=O)OCCC(=O)OC1CC(C(=O)[O-])C2CC1OC2=O.
What is the InChIKey of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MKWCEGQEXOYRTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O8/c1-7(2)14(19)21-4-3-12(16)22-10-5-8(13(17)18)9-6-11(10)23-15(9)20/h8-11H,1,3-6H2,2H3,(H,17,18)/p-1.
What are the key properties of 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 325.29 g/mol, XLogP of -0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 176837731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).