(2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane

C34H35IO5 — CID 172907466

About (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane

(2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane (PubChem CID 172907466) has the molecular formula C34H35IO5 and a molecular weight of 654.58 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane
• PubChem CID: 172907466
• Molecular Formula: C34H35IO5
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.18
• IUPAC Name: (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane
• SMILES: [2H]C(OC[C@H]1OC(I)[C@H](OC([2H])c2ccccc2)[C@@H](OC([2H])c2ccccc2)[C@H]1OC([2H])c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H35IO5/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2/t30-,31+,32+,33-,34?/m1/s1/i21D,22D,23D,24D/t21?,22?,23?,24?,30-,31+,32+,33-,34?
• InChIKey: JJQMCIYEJMJTFX-LRDMMQSKSA-N
• XLogP: 7.12
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane?

The IUPAC name of (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane (CID 172907466) is (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane.

What is the SMILES notation for (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane?

The canonical SMILES for (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane is [2H]C(OC[C@H]1OC(I)[C@H](OC([2H])c2ccccc2)[C@@H](OC([2H])c2ccccc2)[C@H]1OC([2H])c1ccccc1)c1ccccc1.

What is the InChIKey of (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane?

The InChIKey is JJQMCIYEJMJTFX-LRDMMQSKSA-N. The full InChI is InChI=1S/C34H35IO5/c35-34-33(39-24-29-19-11-4-12-20-29)32(38-23-28-17-9-3-10-18-28)31(37-22-27-15-7-2-8-16-27)30(40-34)25-36-21-26-13-5-1-6-14-26/h1-20,30-34H,21-25H2/t30-,31+,32+,33-,34?/m1/s1/i21D,22D,23D,24D/t21?,22?,23?,24?,30-,31+,32+,33-,34?.

What are the key properties of (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane?

(2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane has a molecular weight of 654.58 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-3,4,5-tris[deuterio(phenyl)methoxy]-2-[[deuterio(phenyl)methoxy]methyl]-6-iodooxane is sourced from PubChem (CID 172907466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).