[1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate

C28H50O15 — CID 138137163

About [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate (PubChem CID 138137163) has the molecular formula C28H50O15 and a molecular weight of 626.69 g/mol. Its IUPAC name is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate.

Molecular Properties

• Compound Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate
• PubChem CID: 138137163
• Molecular Formula: C28H50O15
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.31
• IUPAC Name: [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate
• SMILES: CCCCCCCCCC(=O)OC(COC(=O)CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C28H50O15/c1-3-5-6-7-8-9-10-11-20(31)41-16(13-38-19(30)4-2)14-39-27-26(37)24(35)22(33)18(43-27)15-40-28-25(36)23(34)21(32)17(12-29)42-28/h16-18,21-29,32-37H,3-15H2,1-2H3
• InChIKey: COKCCCNJTAZJJL-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate?

The IUPAC name of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate (CID 138137163) is [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate.

What is the SMILES notation for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate?

The canonical SMILES for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate is CCCCCCCCCC(=O)OC(COC(=O)CC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate?

The InChIKey is COKCCCNJTAZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O15/c1-3-5-6-7-8-9-10-11-20(31)41-16(13-38-19(30)4-2)14-39-27-26(37)24(35)22(33)18(43-27)15-40-28-25(36)23(34)21(32)17(12-29)42-28/h16-18,21-29,32-37H,3-15H2,1-2H3.

What are the key properties of [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate?

[1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate has a molecular weight of 626.69 g/mol, XLogP of -1.37, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-propanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] decanoate is sourced from PubChem (CID 138137163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).