[6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate

C28H46O15 — CID 139292078

About [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate

[6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate (PubChem CID 139292078) has the molecular formula C28H46O15 and a molecular weight of 622.66 g/mol. Its IUPAC name is [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate.

Molecular Properties

• Compound Name: [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate
• PubChem CID: 139292078
• Molecular Formula: C28H46O15
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.28
• IUPAC Name: [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate
• SMILES: CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCC)C1OC(=O)CCCC
• InChI: InChI=1S/C28H46O15/c1-5-8-11-20(34)39-22-17(13-29)38-27(25(41-19(33)10-7-3)24(22)40-21(35)12-9-6-2)43-28(15-31)26(36)23(37-16(4)32)18(14-30)42-28/h17-18,22-27,29-31,36H,5-15H2,1-4H3
• InChIKey: TVWKJMQVETZQNH-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate?

The IUPAC name of [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate (CID 139292078) is [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate.

What is the SMILES notation for [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate?

The canonical SMILES for [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate is CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCC)C1OC(=O)CCCC.

What is the InChIKey of [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate?

The InChIKey is TVWKJMQVETZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O15/c1-5-8-11-20(34)39-22-17(13-29)38-27(25(41-19(33)10-7-3)24(22)40-21(35)12-9-6-2)43-28(15-31)26(36)23(37-16(4)32)18(14-30)42-28/h17-18,22-27,29-31,36H,5-15H2,1-4H3.

What are the key properties of [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate?

[6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate has a molecular weight of 622.66 g/mol, XLogP of 0.01, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-butanoyloxy-2-(hydroxymethyl)-4-pentanoyloxyoxan-3-yl] pentanoate is sourced from PubChem (CID 139292078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).