hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate

C52H86O31 — CID 173317392

About hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate

hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 173317392) has the molecular formula C52H86O31 and a molecular weight of 1207.23 g/mol. Its IUPAC name is hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 173317392
• Molecular Formula: C52H86O31
• Molecular Weight: 1207.23 g/mol
• Exact Mass: 1206.52
• IUPAC Name: hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O
• InChI: InChI=1S/C28H38O19.6C4H8O2/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30;6*1-3(2)4(5)6/h20-27H,9-11H2,1-8H3;6*3H,1-2H3,(H,5,6)/t20-,21-,22-,23-,24+,25-,26+,27-,28+;;;;;;/m1....../s1
• InChIKey: XDEKWYLWUUHZCJ-PYTLHCAKSA-N
• XLogP: 3.53
• TPSA: 461.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.23
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate (CID 173317392) is hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)O.

What is the InChIKey of hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is XDEKWYLWUUHZCJ-PYTLHCAKSA-N. The full InChI is InChI=1S/C28H38O19.6C4H8O2/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30;6*1-3(2)4(5)6/h20-27H,9-11H2,1-8H3;6*3H,1-2H3,(H,5,6)/t20-,21-,22-,23-,24+,25-,26+,27-,28+;;;;;;/m1....../s1.

What are the key properties of hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate?

hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1207.23 g/mol, XLogP of 3.53, 19 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(2-methylpropanoic acid);[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 173317392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).