propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate

C18H25IO8 — CID 177474755

IUPACpropan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate
SMILESCC(C)OC(=O)[C@@H](C)Oc1cccc(O[C@H](C)C(=O)OC(C)C)c1I(=O)=O
InChIInChI=1S/C18H25IO8/c1-10(2)24-17(20)12(5)26-14-8-7-9-15(16(14)19(22)23)27-13(6)18(21)25-11(3)4/h7-13H,1-6H3/t12-,13-/m1/s1
InChIKeyBRRIACUSKKRCTJ-CHWSQXEVSA-N
MW496.29 g/mol
LogP3.49
Rot. Bonds9

About propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate

propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate (PubChem CID 177474755) has the molecular formula C18H25IO8 and a molecular weight of 496.29 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate
PubChem CID177474755
Molecular FormulaC18H25IO8
Molecular Weight496.29 g/mol
Exact Mass496.06
IUPAC Namepropan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate
SMILESCC(C)OC(=O)[C@@H](C)Oc1cccc(O[C@H](C)C(=O)OC(C)C)c1I(=O)=O
InChIInChI=1S/C18H25IO8/c1-10(2)24-17(20)12(5)26-14-8-7-9-15(16(14)19(22)23)27-13(6)18(21)25-11(3)4/h7-13H,1-6H3/t12-,13-/m1/s1
InChIKeyBRRIACUSKKRCTJ-CHWSQXEVSA-N
XLogP3.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate (CID 177474755) is propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate is CC(C)OC(=O)[C@@H](C)Oc1cccc(O[C@H](C)C(=O)OC(C)C)c1I(=O)=O.
What is the InChIKey of propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate?
The InChIKey is BRRIACUSKKRCTJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25IO8/c1-10(2)24-17(20)12(5)26-14-8-7-9-15(16(14)19(22)23)27-13(6)18(21)25-11(3)4/h7-13H,1-6H3/t12-,13-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate?
propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate has a molecular weight of 496.29 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[2-iodyl-3-[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]oxyphenoxy]propanoate is sourced from PubChem (CID 177474755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).