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

C24H28O14 — CID 15236161

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 15236161) has the molecular formula C24H28O14 and a molecular weight of 540.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
• PubChem CID: 15236161
• Molecular Formula: C24H28O14
• Molecular Weight: 540.47 g/mol
• Exact Mass: 540.15
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)cc(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H28O14/c1-11(25)31-10-20-21(34-14(4)28)22(35-15(5)29)23(36-16(6)30)24(38-20)37-19-8-17(32-12(2)26)7-18(9-19)33-13(3)27/h7-9,20-24H,10H2,1-6H3/t20-,21-,22+,23-,24-/m1/s1
• InChIKey: NPYZETSBCZCOAG-GNADVCDUSA-N
• XLogP: 1.00
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate (CID 15236161) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)cc(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is NPYZETSBCZCOAG-GNADVCDUSA-N. The full InChI is InChI=1S/C24H28O14/c1-11(25)31-10-20-21(34-14(4)28)22(35-15(5)29)23(36-16(6)30)24(38-20)37-19-8-17(32-12(2)26)7-18(9-19)33-13(3)27/h7-9,20-24H,10H2,1-6H3/t20-,21-,22+,23-,24-/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 540.47 g/mol, XLogP of 1.00, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 15236161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).