[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate

C30H50O15 — CID 162846132

About [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate (PubChem CID 162846132) has the molecular formula C30H50O15 and a molecular weight of 650.71 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate
• PubChem CID: 162846132
• Molecular Formula: C30H50O15
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.31
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCC)O[C@@H]1CO
• InChI: InChI=1S/C30H50O15/c1-6-8-10-12-21(35)41-24-20(15-32)40-29(26(39-18(5)34)25(24)43-28(38)17(3)4)45-30(16-33)27(23(37)19(14-31)44-30)42-22(36)13-11-9-7-2/h17,19-20,23-27,29,31-33,37H,6-16H2,1-5H3/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m1/s1
• InChIKey: BVFYJVCMRWNZTQ-KJCPGIIQSA-N
• XLogP: 0.64
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate (CID 162846132) is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate is CCCCCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCC)O[C@@H]1CO.

What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate?

The InChIKey is BVFYJVCMRWNZTQ-KJCPGIIQSA-N. The full InChI is InChI=1S/C30H50O15/c1-6-8-10-12-21(35)41-24-20(15-32)40-29(26(39-18(5)34)25(24)43-28(38)17(3)4)45-30(16-33)27(23(37)19(14-31)44-30)42-22(36)13-11-9-7-2/h17,19-20,23-27,29,31-33,37H,6-16H2,1-5H3/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate?

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate has a molecular weight of 650.71 g/mol, XLogP of 0.64, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R,5R)-3-hexanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] hexanoate is sourced from PubChem (CID 162846132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).