[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

C29H31ClO6 — CID 11016689

About [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (PubChem CID 11016689) has the molecular formula C29H31ClO6 and a molecular weight of 511.01 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• PubChem CID: 11016689
• Molecular Formula: C29H31ClO6
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.18
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C29H31ClO6/c1-21(31)32-20-25-26(33-17-22-11-5-2-6-12-22)27(34-18-23-13-7-3-8-14-23)28(29(30)36-25)35-19-24-15-9-4-10-16-24/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1
• InChIKey: WOLMTVURXQGEOM-RQKPWJHBSA-N
• XLogP: 5.27
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate (CID 11016689) is [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

The InChIKey is WOLMTVURXQGEOM-RQKPWJHBSA-N. The full InChI is InChI=1S/C29H31ClO6/c1-21(31)32-20-25-26(33-17-22-11-5-2-6-12-22)27(34-18-23-13-7-3-8-14-23)28(29(30)36-25)35-19-24-15-9-4-10-16-24/h2-16,25-29H,17-20H2,1H3/t25-,26-,27+,28-,29+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate has a molecular weight of 511.01 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11016689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).