methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate

C15H19IO4 — CID 90019177

IUPACmethyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCC1(CC)O[C@H](C(=O)OC)[C@@H](c2ccccc2I)O1
InChIInChI=1S/C15H19IO4/c1-4-15(5-2)19-12(13(20-15)14(17)18-3)10-8-6-7-9-11(10)16/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m1/s1
InChIKeyVJLQHJGRBJZEPE-OLZOCXBDSA-N
MW390.22 g/mol
LogP3.44
Rot. Bonds4

About methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate

methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate (PubChem CID 90019177) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
PubChem CID90019177
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Namemethyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate
SMILESCCC1(CC)O[C@H](C(=O)OC)[C@@H](c2ccccc2I)O1
InChIInChI=1S/C15H19IO4/c1-4-15(5-2)19-12(13(20-15)14(17)18-3)10-8-6-7-9-11(10)16/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m1/s1
InChIKeyVJLQHJGRBJZEPE-OLZOCXBDSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate (CID 90019177) is methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate is CCC1(CC)O[C@H](C(=O)OC)[C@@H](c2ccccc2I)O1.
What is the InChIKey of methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is VJLQHJGRBJZEPE-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H19IO4/c1-4-15(5-2)19-12(13(20-15)14(17)18-3)10-8-6-7-9-11(10)16/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate?
methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 390.22 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2,2-diethyl-5-(2-iodophenyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 90019177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).