[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

C15H18O9 — CID 58040837

IUPAC[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C15H18O9/c1-6(2)12(17)19-5-7(16)20-10-8-9(21-13(10)18)11-14(22-8)24-15(3,4)23-11/h8-11,14H,1,5H2,2-4H3
InChIKeyYBZAFOIPXLZPPM-UHFFFAOYSA-N
MW342.30 g/mol
LogP-0.18
Rot. Bonds4

About [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 58040837) has the molecular formula C15H18O9 and a molecular weight of 342.30 g/mol. Its IUPAC name is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID58040837
Molecular FormulaC15H18O9
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Name[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
InChIInChI=1S/C15H18O9/c1-6(2)12(17)19-5-7(16)20-10-8-9(21-13(10)18)11-14(22-8)24-15(3,4)23-11/h8-11,14H,1,5H2,2-4H3
InChIKeyYBZAFOIPXLZPPM-UHFFFAOYSA-N
XLogP-0.18
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 58040837) is [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.
What is the InChIKey of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is YBZAFOIPXLZPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O9/c1-6(2)12(17)19-5-7(16)20-10-8-9(21-13(10)18)11-14(22-8)24-15(3,4)23-11/h8-11,14H,1,5H2,2-4H3.
What are the key properties of [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 342.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58040837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).