[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate

C28H29NO10 — CID 154026413

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 154026413) has the molecular formula C28H29NO10 and a molecular weight of 539.54 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 154026413
• Molecular Formula: C28H29NO10
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.18
• IUPAC Name: [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(c2ccc(C#N)c(COc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H29NO10/c1-16(30)34-15-24-26(36-17(2)31)28(38-19(4)33)27(37-18(3)32)25(39-24)20-10-11-21(13-29)22(12-20)14-35-23-8-6-5-7-9-23/h5-12,24-28H,14-15H2,1-4H3/t24-,25?,26-,27+,28+/m1/s1
• InChIKey: MVEUMOZYROMEGB-SOSKXODKSA-N
• XLogP: 2.94
• TPSA: 147.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate (CID 154026413) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(c2ccc(C#N)c(COc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?

The InChIKey is MVEUMOZYROMEGB-SOSKXODKSA-N. The full InChI is InChI=1S/C28H29NO10/c1-16(30)34-15-24-26(36-17(2)31)28(38-19(4)33)27(37-18(3)32)25(39-24)20-10-11-21(13-29)22(12-20)14-35-23-8-6-5-7-9-23/h5-12,24-28H,14-15H2,1-4H3/t24-,25?,26-,27+,28+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 539.54 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyano-3-(phenoxymethyl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 154026413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).