4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid

C30H52O15 — CID 170590466

About 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid

4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid (PubChem CID 170590466) has the molecular formula C30H52O15 and a molecular weight of 652.73 g/mol. Its IUPAC name is 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
• PubChem CID: 170590466
• Molecular Formula: C30H52O15
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.33
• IUPAC Name: 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CCC(=O)O)[C@H](O)C(O)C2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H52O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(33)41-16-18-23(35)25(37)27(39)29(43-18)45-30-28(40)26(38)24(36)19(44-30)17-42-22(34)15-14-20(31)32/h18-19,23-30,35-40H,2-17H2,1H3,(H,31,32)/t18?,19?,23-,24+,25+,26?,27?,28?,29+,30+/m1/s1
• InChIKey: ZLHBCOVYMXZFGM-YRXVNXENSA-N
• XLogP: 0.27
• TPSA: 238.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid?

The IUPAC name of 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid (CID 170590466) is 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid.

What is the SMILES notation for 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid?

The canonical SMILES for 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid is CCCCCCCCCCCCCC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CCC(=O)O)[C@H](O)C(O)C2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid?

The InChIKey is ZLHBCOVYMXZFGM-YRXVNXENSA-N. The full InChI is InChI=1S/C30H52O15/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(33)41-16-18-23(35)25(37)27(39)29(43-18)45-30-28(40)26(38)24(36)19(44-30)17-42-22(34)15-14-20(31)32/h18-19,23-30,35-40H,2-17H2,1H3,(H,31,32)/t18?,19?,23-,24+,25+,26?,27?,28?,29+,30+/m1/s1.

What are the key properties of 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid?

4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid has a molecular weight of 652.73 g/mol, XLogP of 0.27, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 170590466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).