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

C21H30O14 — CID 162905523

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

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate (PubChem CID 162905523) has the molecular formula C21H30O14 and a molecular weight of 506.46 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate
• PubChem CID: 162905523
• Molecular Formula: C21H30O14
• Molecular Weight: 506.46 g/mol
• Exact Mass: 506.16
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OC(C)=O
• InChI: InChI=1S/C21H30O14/c1-10(22)28-7-16(31-12(3)24)8-30-21-20(34-15(6)27)19(33-14(5)26)18(32-13(4)25)17(35-21)9-29-11(2)23/h16-21H,7-9H2,1-6H3/t16-,17-,18-,19-,20-,21+/m1/s1
• InChIKey: FWIUOWWMLLPLFJ-UFOPBENGSA-N
• XLogP: -0.42
• TPSA: 176.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate (CID 162905523) is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is FWIUOWWMLLPLFJ-UFOPBENGSA-N. The full InChI is InChI=1S/C21H30O14/c1-10(22)28-7-16(31-12(3)24)8-30-21-20(34-15(6)27)19(33-14(5)26)18(32-13(4)25)17(35-21)9-29-11(2)23/h16-21H,7-9H2,1-6H3/t16-,17-,18-,19-,20-,21+/m1/s1.

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

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate has a molecular weight of 506.46 g/mol, XLogP of -0.42, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-diacetyloxypropoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162905523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).