4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid

C30H42O20 — CID 91867562

About 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid

4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid (PubChem CID 91867562) has the molecular formula C30H42O20 and a molecular weight of 722.65 g/mol. Its IUPAC name is 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
• PubChem CID: 91867562
• Molecular Formula: C30H42O20
• Molecular Weight: 722.65 g/mol
• Exact Mass: 722.23
• IUPAC Name: 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
• SMILES: CC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](OCCCC(=O)O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H42O20/c1-13(31)41-11-20-23(43-15(3)33)25(44-16(4)34)28(47-19(7)37)30(49-20)50-24-21(12-42-14(2)32)48-29(40-10-8-9-22(38)39)27(46-18(6)36)26(24)45-17(5)35/h20-21,23-30H,8-12H2,1-7H3,(H,38,39)/t20?,21?,23-,24-,25-,26+,27?,28?,29+,30-/m0/s1
• InChIKey: NTNRPTIODYMBSL-RSVHOXCDSA-N
• XLogP: -0.51
• TPSA: 258.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.65
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

The IUPAC name of 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid (CID 91867562) is 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid.

What is the SMILES notation for 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

The canonical SMILES for 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid is CC(=O)OCC1O[C@@H](O[C@H]2C(COC(C)=O)O[C@@H](OCCCC(=O)O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

The InChIKey is NTNRPTIODYMBSL-RSVHOXCDSA-N. The full InChI is InChI=1S/C30H42O20/c1-13(31)41-11-20-23(43-15(3)33)25(44-16(4)34)28(47-19(7)37)30(49-20)50-24-21(12-42-14(2)32)48-29(40-10-8-9-22(38)39)27(46-18(6)36)26(24)45-17(5)35/h20-21,23-30H,8-12H2,1-7H3,(H,38,39)/t20?,21?,23-,24-,25-,26+,27?,28?,29+,30-/m0/s1.

What are the key properties of 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid has a molecular weight of 722.65 g/mol, XLogP of -0.51, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 91867562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).