methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C16H20O8 — CID 155399769

IUPACmethyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C16H20O8/c1-6(2)14(18)22-5-9(17)23-12-7-4-8-11(10(7)15(19)21-3)16(20)24-13(8)12/h7-8,10-14,18H,1,4-5H2,2-3H3
InChIKeyUEIGSXXLPMNEJU-UHFFFAOYSA-N
MW340.33 g/mol
LogP-0.21
Rot. Bonds6

About methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 155399769) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID155399769
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namemethyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC
InChIInChI=1S/C16H20O8/c1-6(2)14(18)22-5-9(17)23-12-7-4-8-11(10(7)15(19)21-3)16(20)24-13(8)12/h7-8,10-14,18H,1,4-5H2,2-3H3
InChIKeyUEIGSXXLPMNEJU-UHFFFAOYSA-N
XLogP-0.21
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-0.21
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-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 methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 155399769) is methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.
What is the InChIKey of methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is UEIGSXXLPMNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c1-6(2)14(18)22-5-9(17)23-12-7-4-8-11(10(7)15(19)21-3)16(20)24-13(8)12/h7-8,10-14,18H,1,4-5H2,2-3H3.
What are the key properties of methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 340.33 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 155399769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).