[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate

C39H70O16 — CID 71474193

About [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate

[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate (PubChem CID 71474193) has the molecular formula C39H70O16 and a molecular weight of 794.97 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
• PubChem CID: 71474193
• Molecular Formula: C39H70O16
• Molecular Weight: 794.97 g/mol
• Exact Mass: 794.47
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H]1[C@H](OCC(O)C(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/C39H70O16/c1-5-9-13-14-18-22-32(46)55-38-37(54-31(45)21-17-12-8-4)36(53-30(44)20-16-11-7-3)28(25-50-29(43)19-15-10-6-2)52-39(38)51-24-27(42)34(48)35(49)33(47)26(41)23-40/h26-28,33-42,47-49H,5-25H2,1-4H3/t26-,27?,28+,33-,34?,35-,36+,37-,38-,39+/m0/s1
• InChIKey: FPYPIVJEMZPTPD-VDRJPMRSSA-N
• XLogP: 2.90
• TPSA: 245.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.97
LogP ≤ 5	2.90
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate (CID 71474193) is [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@H](OCC(O)C(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 [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

The InChIKey is FPYPIVJEMZPTPD-VDRJPMRSSA-N. The full InChI is InChI=1S/C39H70O16/c1-5-9-13-14-18-22-32(46)55-38-37(54-31(45)21-17-12-8-4)36(53-30(44)20-16-11-7-3)28(25-50-29(43)19-15-10-6-2)52-39(38)51-24-27(42)34(48)35(49)33(47)26(41)23-40/h26-28,33-42,47-49H,5-25H2,1-4H3/t26-,27?,28+,33-,34?,35-,36+,37-,38-,39+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate?

[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate has a molecular weight of 794.97 g/mol, XLogP of 2.90, 31 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate is sourced from PubChem (CID 71474193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).