methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate

C17H17IO4 — CID 135016521

IUPACmethyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate
SMILESCOC(=O)C1(CC#Cc2ccccc2)CC(C)(CI)OC1=O
InChIInChI=1S/C17H17IO4/c1-16(12-18)11-17(14(19)21-2,15(20)22-16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3
InChIKeyOLBOHJCBHYIEHP-UHFFFAOYSA-N
MW412.22 g/mol
LogP2.73
Rot. Bonds3

About methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate

methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate (PubChem CID 135016521) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate
PubChem CID135016521
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Namemethyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate
SMILESCOC(=O)C1(CC#Cc2ccccc2)CC(C)(CI)OC1=O
InChIInChI=1S/C17H17IO4/c1-16(12-18)11-17(14(19)21-2,15(20)22-16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3
InChIKeyOLBOHJCBHYIEHP-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate?
The IUPAC name of methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate (CID 135016521) is methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate?
The canonical SMILES for methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate is COC(=O)C1(CC#Cc2ccccc2)CC(C)(CI)OC1=O.
What is the InChIKey of methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate?
The InChIKey is OLBOHJCBHYIEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IO4/c1-16(12-18)11-17(14(19)21-2,15(20)22-16)10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3.
What are the key properties of methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate?
methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate has a molecular weight of 412.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(iodomethyl)-5-methyl-2-oxo-3-(3-phenylprop-2-ynyl)oxolane-3-carboxylate is sourced from PubChem (CID 135016521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).