(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one

C15H13IO2 — CID 132521384

IUPAC(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one
SMILESO=C1CC[C@H](I)[C@@H](c2cccc3ccccc23)O1
InChIInChI=1S/C15H13IO2/c16-13-8-9-14(17)18-15(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2/t13-,15+/m0/s1
InChIKeyQHFMXOXPCQKNNZ-DZGCQCFKSA-N
MW352.17 g/mol
LogP4.02
Rot. Bonds1

About (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one

(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one (PubChem CID 132521384) has the molecular formula C15H13IO2 and a molecular weight of 352.17 g/mol. Its IUPAC name is (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one.

Molecular Properties

Compound Name(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one
PubChem CID132521384
Molecular FormulaC15H13IO2
Molecular Weight352.17 g/mol
Exact Mass352.00
IUPAC Name(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one
SMILESO=C1CC[C@H](I)[C@@H](c2cccc3ccccc23)O1
InChIInChI=1S/C15H13IO2/c16-13-8-9-14(17)18-15(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2/t13-,15+/m0/s1
InChIKeyQHFMXOXPCQKNNZ-DZGCQCFKSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one?
The IUPAC name of (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one (CID 132521384) is (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one.
What is the SMILES notation for (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one?
The canonical SMILES for (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one is O=C1CC[C@H](I)[C@@H](c2cccc3ccccc23)O1.
What is the InChIKey of (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one?
The InChIKey is QHFMXOXPCQKNNZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H13IO2/c16-13-8-9-14(17)18-15(13)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15H,8-9H2/t13-,15+/m0/s1.
What are the key properties of (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one?
(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one has a molecular weight of 352.17 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one is sourced from PubChem (CID 132521384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).