(2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C25H37NO10 — CID 167244900

About (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 167244900) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 167244900
• Molecular Formula: C25H37NO10
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CCCCCC(=O)NCCOCCOc1cc(O[C@H]2C[C@@H](O)C[C@@H](C(=O)O)O2)ccc1COC(C)=O
• InChI: InChI=1S/C25H37NO10/c1-3-4-5-6-23(29)26-9-10-32-11-12-33-21-15-20(8-7-18(21)16-34-17(2)27)35-24-14-19(28)13-22(36-24)25(30)31/h7-8,15,19,22,24,28H,3-6,9-14,16H2,1-2H3,(H,26,29)(H,30,31)/t19-,22-,24+/m0/s1
• InChIKey: DPQLTUJCOPGCFL-NGYIFUPDSA-N
• XLogP: 2.17
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 167244900) is (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CCCCCC(=O)NCCOCCOc1cc(O[C@H]2C[C@@H](O)C[C@@H](C(=O)O)O2)ccc1COC(C)=O.

What is the InChIKey of (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DPQLTUJCOPGCFL-NGYIFUPDSA-N. The full InChI is InChI=1S/C25H37NO10/c1-3-4-5-6-23(29)26-9-10-32-11-12-33-21-15-20(8-7-18(21)16-34-17(2)27)35-24-14-19(28)13-22(36-24)25(30)31/h7-8,15,19,22,24,28H,3-6,9-14,16H2,1-2H3,(H,26,29)(H,30,31)/t19-,22-,24+/m0/s1.

What are the key properties of (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

(2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 511.57 g/mol, XLogP of 2.17, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167244900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).