(2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

C20H14I2O3 — CID 101164824

About (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

(2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 101164824) has the molecular formula C20H14I2O3 and a molecular weight of 556.14 g/mol. Its IUPAC name is (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

• Compound Name: (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
• PubChem CID: 101164824
• Molecular Formula: C20H14I2O3
• Molecular Weight: 556.14 g/mol
• Exact Mass: 555.90
• IUPAC Name: (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
• SMILES: O=C1C(I)=CC2(C=C1I)O[C@H](c1ccccc1)[C@@H](c1ccccc1)O2
• InChI: InChI=1S/C20H14I2O3/c21-15-11-20(12-16(22)17(15)23)24-18(13-7-3-1-4-8-13)19(25-20)14-9-5-2-6-10-14/h1-12,18-19H/t18-,19-/m1/s1
• InChIKey: JEWUDHUBAIMULV-RTBURBONSA-N
• XLogP: 5.43
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.14
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?

The IUPAC name of (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (CID 101164824) is (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.

What is the SMILES notation for (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?

The canonical SMILES for (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is O=C1C(I)=CC2(C=C1I)O[C@H](c1ccccc1)[C@@H](c1ccccc1)O2.

What is the InChIKey of (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?

The InChIKey is JEWUDHUBAIMULV-RTBURBONSA-N. The full InChI is InChI=1S/C20H14I2O3/c21-15-11-20(12-16(22)17(15)23)24-18(13-7-3-1-4-8-13)19(25-20)14-9-5-2-6-10-14/h1-12,18-19H/t18-,19-/m1/s1.

What are the key properties of (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?

(2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 556.14 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-7,9-diiodo-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 101164824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).