[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate

C18H17IO3 — CID 102503412

IUPAC[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@H]1CCCc2cccc(I)c21)[C@H](O)c1ccccc1
InChIInChI=1S/C18H17IO3/c19-14-10-4-8-12-9-5-11-15(16(12)14)22-18(21)17(20)13-6-2-1-3-7-13/h1-4,6-8,10,15,17,20H,5,9,11H2/t15-,17+/m0/s1
InChIKeyVWWCJEJPLBUXEC-DOTOQJQBSA-N
MW408.24 g/mol
LogP3.95
Rot. Bonds3

About [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate

[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate (PubChem CID 102503412) has the molecular formula C18H17IO3 and a molecular weight of 408.24 g/mol. Its IUPAC name is [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate
PubChem CID102503412
Molecular FormulaC18H17IO3
Molecular Weight408.24 g/mol
Exact Mass408.02
IUPAC Name[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate
SMILESO=C(O[C@H]1CCCc2cccc(I)c21)[C@H](O)c1ccccc1
InChIInChI=1S/C18H17IO3/c19-14-10-4-8-12-9-5-11-15(16(12)14)22-18(21)17(20)13-6-2-1-3-7-13/h1-4,6-8,10,15,17,20H,5,9,11H2/t15-,17+/m0/s1
InChIKeyVWWCJEJPLBUXEC-DOTOQJQBSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate (CID 102503412) is [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate is O=C(O[C@H]1CCCc2cccc(I)c21)[C@H](O)c1ccccc1.
What is the InChIKey of [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is VWWCJEJPLBUXEC-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H17IO3/c19-14-10-4-8-12-9-5-11-15(16(12)14)22-18(21)17(20)13-6-2-1-3-7-13/h1-4,6-8,10,15,17,20H,5,9,11H2/t15-,17+/m0/s1.
What are the key properties of [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate?
[(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 408.24 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-8-iodo-1,2,3,4-tetrahydronaphthalen-1-yl] (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 102503412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).