[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate

C38H68O16 — CID 86717251

About [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate

[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate (PubChem CID 86717251) has the molecular formula C38H68O16 and a molecular weight of 780.95 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
• PubChem CID: 86717251
• Molecular Formula: C38H68O16
• Molecular Weight: 780.95 g/mol
• Exact Mass: 780.45
• IUPAC Name: [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
• InChI: InChI=1S/C38H68O16/c1-5-9-13-14-18-22-30(44)53-36-35(52-29(43)21-17-12-8-4)34(51-28(42)20-16-11-7-3)26(24-49-27(41)19-15-10-6-2)50-38(36)54-37(48)33(47)32(46)31(45)25(40)23-39/h25-26,31-40,45-48H,5-24H2,1-4H3/t25-,26+,31+,32+,33-,34+,35-,36-,37?,38-/m0/s1
• InChIKey: OKYJBFKOYFNQEC-ZLOISGHGSA-N
• XLogP: 2.86
• TPSA: 245.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.95
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

The IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate (CID 86717251) is [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OC(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

The InChIKey is OKYJBFKOYFNQEC-ZLOISGHGSA-N. The full InChI is InChI=1S/C38H68O16/c1-5-9-13-14-18-22-30(44)53-36-35(52-29(43)21-17-12-8-4)34(51-28(42)20-16-11-7-3)26(24-49-27(41)19-15-10-6-2)50-38(36)54-37(48)33(47)32(46)31(45)25(40)23-39/h25-26,31-40,45-48H,5-24H2,1-4H3/t25-,26+,31+,32+,33-,34+,35-,36-,37?,38-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate has a molecular weight of 780.95 g/mol, XLogP of 2.86, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate is sourced from PubChem (CID 86717251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).